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Journal of Medicine and Pharmacy","Tạp chí Y Dược học Cần Thơ",{"EN":487,"VI":488},"\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">04\u002F10\u002F2015 Ministry of Information and Communications allowed Can Tho journal of medicine and pharmacy to operate (102 \u002FGP-BTTTT)\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">07\u002F16\u002F2015 Can Tho journal of medicine and pharmacy is internationally recognized: ISSN 2354-1210\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">In 2016, The journal has been included in the list of medical science journals by The State Council for professorship which is awarded a work score of 0-0.5 points for a published article.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Can Tho Journal of Medicine and Pharmacy welcome original works that haven’t been submitted or published in other medical journals. Posts must contain content related to one of the journal’s categories.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">The content published\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">The journal is divided into 3 categories:\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">- Scientific research article: are valuable scientific works, which have been researched and accepted.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">- Overview of medicine, biology and pharmacy: serving the objective of continuing training in the fields of medicine, biology and pharmacy; to systematize classical and modern knowledge.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">- Update information on new knowledge about medicine, biology, pharmacy in the country and in the world.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Scope\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">- Publication and introduction of scientific research in the fields:\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">+ Medicine (internal medicine, surgery, pediatrics, obstetrics and gynecology, odonto-stomatology, laboratory, oncology, traditional medicine, nursing).\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">+ Biology (genetics, biotechnology).\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">+ Pharmacology (pharmaceutics, drug quality analysis-control, synthetic pharmaceutical chemistry, biochemistry, pharmacognosy, botany, clinical pharmacy).\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">- To enhance the quality of undergraduate, postgraduate education, scientifically researching and meet the necessary treatment in hospital.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">- Introducing the updated domestic and oversea information about science technology to promote scientific research and exchanging technology in local, other universities.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">- Exchanging pharmaceutical and medical information for social health developing in the Mekong Delta and Vietnam.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">The object\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Postgraduate students, student of Can Tho University of Medicine and Pharmacy, scientists from schools, research institutes, hospitals, health centers, pharmaceutical companies of the Mekong Delta; other provinces and regions in Vietnam and other country.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Address\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Headquarters of Can Tho Journal of Medicine and Pharmacy, located Scientific Research and International Cooperation Office: 179 Nguyen Van Cu Street, An Khanh Ward, Ninh Kieu District, Can Tho City, Vietnam.\u003C\u002Fspan>\u003C\u002Fp>","\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Ngày 16\u002F7\u002F2015, Tạp chí Y Dược học Cần Thơ được cấp chỉ số quốc tế: ISSN 2354-1210.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Từ tháng 4\u002F2016, Tạp chí đã được Hội đồng Giáo sư ngành Y đưa vào danh sách các tạp chí khoa học Y học được tính điểm công trình 0-0,5 điểm cho một bài báo đăng.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Năm 2020 Tạp chí Y Dược học Cần Thơ đã được phê duyệt vào danh mục của các Hội đồng Giáo sư ngành Dược học được tính điểm công trình 0-0,5 điểm cho một bài báo đăng.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Tạp chí Y Dược học Cần Thơ ra 12 số\u002Fnăm, 180-200 trang\u002Fsố.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Từ tháng 12\u002F2022 Tạp chí Y Dược học Cần Thơ là thành viên của hệ thống Crossref và từ tháng 01\u002F2023 tạp chí thực hiện bình duyệt online kín 2 chiều nhằm tăng tính minh bạch, tin cậy của các công trình nghiên cứu khoa học và đảm bảo tốt nhất chất lượng khoa học của bài viết.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Tôn chỉ, mục đích và phạm vi của tạp chí\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Tôn chỉ và mục đích hoạt động của tạp chí: xuất bản nhằm mục đích phổ biến kết quả từ các đề tài nghiên cứu khoa học; giao lưu trao đổi khoa học, chia sẻ kinh nghiệm, học tập, đồng thời cập nhật thông tin khoa học mới trong các lĩnh vực y, sinh, dược học trong và ngoài nước.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Phạm vi của tạp chí: Tạp chí xuất bản được chia thành 3 chuyên mục: (i) Bài báo nghiên cứu khoa học là kết quả công trình nghiên cứu khoa học có giá trị đã được triển khai nghiên cứu, (ii) Bài tổng quan y, sinh, dược học: phục vụ mục tiêu đào tạo liên tục trong lĩnh vực y, sinh, dược học; nhằm hệ thống hóa những kiến thức kinh điển và hiện đại; (iii) Thông tin cập nhật kiến thức mới về y, sinh, dược học trong nước và trên thế giới.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Chính sách truy cập mở\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Tạp chí Y Dược học Cần Thơ áp dụng chính sách truy cập mở đối với các bài báo đã xuất bản đến với độc giả, nhằm mở rộng cơ hội tiếp cận các kết quả nghiên cứu chất lượng cao và tăng cường trao đổi kiến thức. Tạp chí đăng tải trực tuyến (miễn phí) toàn văn các bài báo được công bố trên website của Tạp chí (https:\u002F\u002Ftapchi.ctump.edu.vn).\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Đạo đức xuất bản\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Tạp chí Y Dược học Cần Thơ cam kết tuân thủ đạo đức xuất bản phù hợp với các hướng dẫn và tiêu chuẩn của the Committee on Publication Ethics (COPE), tuân thủ các nguyên tắc của COPE’s Core Practices, Best Practices Guidelines for Journal Editors và Guidelines on Good Publication Practices.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Bản thảo bài báo chỉ được chấp nhận khi được tác giả chịu trách nhiệm chính cam kết các nội dung sau: Các nội dung của bản thảo chưa được đăng tải toàn bộ hoặc một phần ở các tạp chí khác; Tất cả các tác giả đều có đóng góp một cách đáng kể vào quá trình nghiên cứu hoặc chuẩn bị bản thảo và cùng chịu trách nhiệm về các nội dung của bản thảo; Tuân thủ các biện pháp đảm bảo đạo đức nghiên cứu (ví dụ thỏa thuận đồng ý tham gia nghiên cứu).\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Cam kết bảo mật\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Tạp chí cam kết thực hiện và tuân thủ các quy định của luật và các văn bản hướng dẫn liên quan đến bảo mật thông tin cá nhân trên không gian mạng. Các thông tin mà người dùng (tác giả, độc giả, biên tập viên, người phản biện) nhập vào các biểu mẫu trên Hệ thống Quản lý xuất bản trực tuyến của tạp chí chỉ được sử dụng vào các mục đích đã được tuyên bố rõ ràng và sẽ không được cung cấp cho bất kỳ bên thứ ba nào khác, hay dùng vào bất kỳ mục đích nào khác.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Phí gửi bài\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Lệ phí gửi đăng bài: 1.000.000đ\u002Fbài báo\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Lệ phí gửi đăng nhanh: 1.500.000đ\u002Fbài báo\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Đối với tác giả là cán bộ viên chức thuộc Trường Đại học Y Dược Cần Thơ thì được hỗ trợ 50% lệ phí gửi đăng bài.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Đối với sinh viên thực hiện đề tài nghiên cứu khoa học cấp trường được hỗ trợ 100% lệ phí đăng bài ( Tác giả gửi đính kèm “ Quyết định về việc giao tổ chức thực hiện đề tài nghiên cứu khoa học cấp Trường của sinh viên”).\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Hình thức nộp lệ phí:\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">1. Tiền mặt:\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Nộp trực tiếp tại Phòng Tài chính - Kế toán, Trường Đại học Y Dược Cần Thơ, số 179 Nguyễn Văn Cừ, P. An Khánh, Q. Ninh Kiều, thành phố Cần Thơ.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">2. Chuyển khoản:\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Tên Tài khoản: Trường ĐHYD Cần Thơ, Số TK: 0111000115668, tại ngân hàng Vietcombank chi nhánh Cần Thơ.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Thời gian: Áp dụng từ ngày 01\u002F02\u002F2023.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">* Phí gửi bài không được hoàn trả khi bài viết bị từ chối hoặc tác giả xin rút bài viết.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Quy trình phản biện bài báo\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Tạp chí Y Dược học Cần Thơ thực hiện quy trình phản biện kín hai chiều nghiêm ngặt. Danh tính của những người phản biện không được tiết lộ cho các tác giả và ngược lại. Quy trình thẩm định bài báo đăng gồm các bước sau:\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Tiếp nhận bản thảo\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Tác giả liên hệ gửi bản thảo đến Tạp chí qua hệ thống trực tuyến tại website: https:\u002F\u002Ftapchi.ctump.edu.vn. Hướng dẫn về cách đăng ký, gửi bài và chuẩn bị bản thảo được cung cấp trên website của Tạp chí.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Sàng lọc sơ bộ\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Sau khi Tòa soạn nhận được bài báo của tác giả, Ban Thư ký sẽ tiến hành kiểm tra sơ bộ bài báo (các yêu cầu về nội dung và hình thức). Những bài báo không đúng quy cách hoặc có nội dung không phù hợp hoặc vi phạm bản quyền sẽ bị từ chối (Ban Thư ký thông báo phản hồi đến tác giả trong vòng 1 tuần). Những bài báo đủ điều kiện, được Ban Thư ký tòa soạn chuyển đến Ban Biên tập có cùng chuyên môn với nội dung bài báo để đề xuất người phản biện. Thời gian kể từ khi Ban Biên tập nhận bài báo đến khi đề xuất người phản biện bài báo chậm nhất là 5 ngày.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Vòng phản biện\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">1. Ban Thư ký gửi bài và yêu cầu phản biện đến 02 phản biện độc lập.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">2. Các phản biện gởi nhận xét cho Ban Thư ký. Thời gian từ khi gửi bài cho phản biện đến khi nhận ý kiến của phản biện tối đa là 20 ngày.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Xử ký kết quả phản biện\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">1. Nếu ý kiến đồng ý cho đăng và không cần chỉnh sửa, Ban Thư ký tiếp tục đăng bài theo qui trình.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">2. Nếu ý kiến đồng ý đăng và cần chỉnh sửa, Ban Thư ký sẽ thông tin đến tác giả chỉnh sửa theo yêu cầu của người phản biện. Thời gian chỉnh sửa và gửi lại kéo dài không quá 2 tuần, từ khi tác giả bài báo nhận được thông tin (Quá trình này có thể lặp lại tối đa 2 lần\u002F1 bài báo). Khi có sự thống nhất, đồng ý của người phản biện; bài báo được tiếp tục đăng theo qui trình.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">3. Những bài báo có chất lượng không đạt yêu cầu, cả 2 phản biện không đồng ý cho đăng sẽ bị Tòa soạn từ chối đăng.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">Xuất bản\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">1. Ban Thư ký tổng hợp các bản thảo đã được tác giả hoàn thiện sau thẩm định trình Ban Biên tập xem xét, Tổng Biên tập phê duyệt, quyết định bài đăng theo các tiêu chí: sự phù hợp nội dung với tôn chỉ và mục đích, thể loại bài viết (ưu tiên các bài có bài có nghiên cứu chuyên sâu, hàm lượng khoa học cao), đóng góp mới bài báo, bài báo được ưu tiên đăng trong số gần nhất của Tạp chí theo thứ tự: tính thời sự, chất lượng bài báo và thời gian gửi bài.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">2. Ban Biên tập và Ban Thư ký biên tập bản thảo, chế bản, đọc rà soát lỗi. Thời gian hoàn thành từ 10-15 ngày.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">3. Ban Thư ký có trách nhiệm thông báo cho tác giả bài báo (bằng e-mail) về tình hình phê duyệt bài báo, thời gian, số kỳ, tập xuất bản bài báo theo qui định.\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>\u003Cp>\u003Cspan style=\"color: rgb(0, 0, 0);\">4. Danh sách bài báo theo số Tạp chí được in ấn và phát hành trong năm định kỳ được công bố chính thức trên website: https:\u002F\u002Ftapchi.ctump.edu.vn\u003C\u002Fspan>\u003C\u002Fp>\u003Cp>\u003Cbr>\u003C\u002Fp>",{"VOID":490},"wcQ1uqwAAAAJ","2023-05-30T08:17:21.868+00:00",[],[494],{"id":495,"createTime":28,"updateTime":28,"relativeEntities":496,"slug":28,"properties":497,"entityType":28,"verifyStatus":28,"verifyTime":28,"verifyNote":28,"languages":28,"translateLanguages":28,"viewCount":28,"url":507,"parentIds":508,"statistic":28},"6413896b-eca9-442b-a73f-182a58a0ce40",[],{"title":498,"address":501,"country":504,"abbreviation":505},{"EN":499,"VI":500},"Can Tho University of Medicine and Pharmacy","Trường Đại học Y Dược Cần Thơ",{"EN":502,"VI":503},"No 179, Nguyen Van Cu street, An Khanh ward, Ninh Kieu district, Can Tho city, Vietnam","Số 179, đường Nguyễn Văn Cừ, phường An Khánh, quận Ninh Kiều, thành phố Cần Thơ, Việt Nam",{"VOID":15},{"VOID":506},"ctump","http:\u002F\u002Fwww.ctump.edu.vn\u002F",[],[],"https:\u002F\u002Ftapchi.ctump.edu.vn\u002Findex.php\u002Fctump",{"impactFactor":32,"impactFactorByYear":512,"i10Index":32,"i10IndexLast5Year":32,"totalPublication":514,"totalPublicationByYear":515,"totalCitation":520,"totalCitationByYear":521,"totalCitationPerPublication":108,"totalCitationPerPublicationByYear":523,"hindexLast5Year":45,"hindex":45},{"2022":513,"2023":111,"2024":106},0.01,1556,{"2020":47,"2021":516,"2022":517,"2023":518,"2024":519,"2025":122},57,306,801,358,161,{"2021":146,"2022":280,"2023":522},99,{"2021":524,"2022":318,"2023":104},0.23,{"impactFactor":28,"impactFactorByYear":28,"i10Index":123,"i10IndexLast5Year":123,"totalPublication":526,"totalPublicationByYear":527,"totalCitation":526,"totalCitationByYear":528,"totalCitationPerPublication":40,"totalCitationPerPublicationByYear":531,"hindexLast5Year":49,"hindex":49},476,{"0":205,"2019":123,"2021":139,"2022":459,"2023":451,"2024":357,"2025":49,"2026":48},{"2021":42,"2022":123,"2023":161,"2024":529,"2025":360,"2026":530},136,83,{"2021":105,"2022":513,"2023":532,"2024":127,"2025":533,"2026":534},0.62,25.43,13.83,{"id":536,"createTime":537,"updateTime":382,"relativeEntities":538,"slug":539,"properties":540,"entityType":25,"verifyStatus":26,"verifyTime":28,"verifyNote":28,"languages":552,"translateLanguages":28,"viewCount":133,"subjectFields":553,"manageAffiliations":554,"indexDatabases":555,"url":556,"thumbnailPath":557,"statistic":558,"gsStatistic":594,"type":55,"analyzePriority":28},"6984a56a-db70-403b-9cc4-4013e1ceaffa","2023-05-09T06:47:40.346+00:00",[],"T%E1%BA%A1p%20ch%C3%AD%20Nghi%C3%AAn%20c%E1%BB%A9u%20n%C6%B0%E1%BB%9Bc%20ngo%C3%A0i",{"country":541,"issn":542,"title":544,"introduce":547,"gsId":550},{"VOID":15},{"VOID":543},"25252445",{"EN":545,"VI":546},"VNU Journal of Foreign Studies","Tạp chí Nghiên cứu nước ngoài",{"EN":548,"VI":549},"{\"ops\":[{\"insert\":\"\\n\\nThe \\n\"},{\"attributes\":{\"italic\":true},\"insert\":\"VNU Journal of Science\"},{\"insert\":\"\\n was established in 1985 for the publication of national and international research papers in all fields of natural sciences and technology, social sciences and humanities. 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Chimera được phân thành một \u003Cjats:italic>hạt nhân\u003C\u002Fjats:italic> cung cấp các dịch vụ và công cụ trực quan cơ bản, và các \u003Cjats:italic>phần mở rộng\u003C\u002Fjats:italic> cung cấp hầu hết các tính năng cao cấp hơn. Kiến trúc này đảm bảo rằng cơ chế mở rộng đáp ứng được yêu cầu của các nhà phát triển bên ngoài, những người mong muốn tích hợp các tính năng mới. Hai phần mở rộng đặc biệt được trình bày: Multiscale, cho phép hình dung các tổ hợp phân tử lớn như lớp vỏ virus, và Collaboratory, cho phép các nhà nghiên cứu chia sẻ phiên làm việc của Chimera một cách tương tác mặc dù ở các vị trí khác nhau. Các phần mở rộng khác bao gồm Multalign Viewer, để hiển thị nhiều sự căn chỉnh chuỗi và các cấu trúc liên quan; ViewDock, để sàng lọc các định hướng ligand đã liên kết; Movie, để phát lại các quỹ đạo động học phân tử; và Volume Viewer, để hiển thị và phân tích dữ liệu thể tích. Một cuộc thảo luận về việc sử dụng Chimera trong các tình huống thực tế cũng được đưa ra, cùng với những định hướng trong tương lai được mong đợi. Chimera bao gồm tài liệu hướng dẫn người dùng đầy đủ, miễn phí cho người dùng học thuật và phi lợi nhuận, và có sẵn cho Microsoft Windows, Linux, Apple Mac OS X, SGI IRIX, và HP Tru64 Unix từ \u003Cjats:ext-link xmlns:xlink=\"http:\u002F\u002Fwww.w3.org\u002F1999\u002Fxlink\" xlink:href=\"http:\u002F\u002Fwww.cgl.ucsf.edu\u002Fchimera\u002F\">http:\u002F\u002Fwww.cgl.ucsf.edu\u002Fchimera\u002F\u003C\u002Fjats:ext-link>. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1605–1612, 2004\u003C\u002Fjats:p>","\u003Cjats:title>Abstract\u003C\u002Fjats:title>\u003Cjats:p>The design, implementation, and capabilities of an extensible visualization system, UCSF Chimera, are discussed. Chimera is segmented into a \u003Cjats:italic>core\u003C\u002Fjats:italic> that provides basic services and visualization, and \u003Cjats:italic>extensions\u003C\u002Fjats:italic> that provide most higher level functionality. This architecture ensures that the extension mechanism satisfies the demands of outside developers who wish to incorporate new features. Two unusual extensions are presented: Multiscale, which adds the ability to visualize large‐scale molecular assemblies such as viral coats, and Collaboratory, which allows researchers to share a Chimera session interactively despite being at separate locales. Other extensions include Multalign Viewer, for showing multiple sequence alignments and associated structures; ViewDock, for screening docked ligand orientations; Movie, for replaying molecular dynamics trajectories; and Volume Viewer, for display and analysis of volumetric data. 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AutoDock Vina có tốc độ xử lý nhanh hơn khoảng hai bậc so với phần mềm docking phân tử phát triển trước đây trong phòng thí nghiệm của chúng tôi (AutoDock 4), đồng thời cải thiện đáng kể độ chính xác trong dự đoán cách thức gắn kết, theo các thử nghiệm của chúng tôi trên tập hợp đào tạo đã sử dụng để phát triển AutoDock 4. Tốc độ xử lý còn được gia tăng nhờ sự song song hóa, sử dụng đa luồng trên các máy đa lõi. AutoDock Vina tự động tính toán các bản vẽ lưới và nhóm kết quả một cách rõ ràng cho người sử dụng. © 2009 Wiley Periodicals, Inc. 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H., 1975, Adaptation in Natural and Artificial Systems",{},{"id":28,"text":1553,"url":28,"identifiers":1554},"Eberhart R., 1995, Proceedings of the Sixth International Symposium on Micro Machine and Human Science, 39, 10.1109\u002FMHS.1995.494215",{"doi":1555},"10.1109\u002FMHS.1995.494215",{"id":28,"text":1557,"url":28,"identifiers":1558},"10.1109\u002FICNN.1995.488968",{"doi":1557},{"id":28,"text":1560,"url":28,"identifiers":1561},"10.1126\u002Fscience.220.4598.671",{"doi":1560},{"id":28,"text":1563,"url":28,"identifiers":1564},"10.1057\u002Fjors.1981.159",{"doi":1563},{"id":28,"text":1566,"url":28,"identifiers":1567},"10.1007\u002F978-3-540-78295-7",{"doi":1566},{"id":28,"text":1569,"url":28,"identifiers":1570},"10.1002\u002Fjcc.540150503",{"doi":1569},{"id":28,"text":1572,"url":28,"identifiers":1573},"10.1007\u002Fb98874",{"doi":1572},{"id":28,"text":1575,"url":28,"identifiers":1576},"Stroustrup B., 1994, The Design and Evolution of C++",{},{"id":28,"text":1578,"url":28,"identifiers":1579},"Austern M. H., 1999, Generic Programming and the STL",{},{"id":28,"text":1581,"url":28,"identifiers":1582},"Boost Organization 2008. Boost C++Libraries. Available at:http:\u002F\u002Fwww.boost.org\u002F.",{},{"id":28,"text":1584,"url":28,"identifiers":1585},"10.1002\u002Fjcc.21256",{"doi":1584},{"id":28,"text":1587,"url":28,"identifiers":1588},"10.1002\u002Fjcc.20936",{"doi":1587},{"id":28,"text":1590,"url":28,"identifiers":1591},"10.1023\u002FB:JCAM.0000017496.76572.6f",{"doi":1590},{"id":1593,"createTime":1594,"updateTime":1595,"relativeEntities":1596,"slug":1597,"properties":1598,"entityType":1032,"verifyStatus":26,"verifyTime":1615,"verifyNote":1033,"languages":1616,"translateLanguages":1617,"viewCount":32,"primaryUrl":1618,"fullTextUrl":28,"authors":1619,"publicationType":1151,"publisherRelationship":1639,"citationCount":1693,"citationInfo":1694,"publishDate":1710,"publishYear":1695,"citationAnalyzeStatus":884,"lastCitationAnalyze":28,"indexDatabases":1711,"openAccess":28,"references":1712,"isForceReanalyzing":1379},"64ee1f3b-5ba4-4c30-aa43-91a8bbd0812c","2024-09-03T00:39:26.540+00:00","2024-12-25T11:10:31.233+00:00",[],"Semiempirical-GGA-type-density-functional-constructed-with-a-long-range-dispersion-correction",{"mag":1599,"keywords":1601,"openalex":1603,"abstract":1605,"title":1608,"pm":1611,"doi":1613},{"VOID":1600},"2044591029",{"VI":1602},"Hóa học, Xấp xỉ Gradient Tổng quát, Hàm Mật Độ, Phân Tán, B97‐D",{"VOID":1604},"W2044591029",{"EN":1606,"VI":1607},"\u003Cjats:title>Abstract\u003C\u002Fjats:title>\u003Cjats:p>A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed. It is based on Becke's power‐series ansatz from 1997 and is explicitly parameterized by including damped atom‐pairwise dispersion corrections of the form \u003Cjats:italic>C\u003C\u002Fjats:italic>\u003Cjats:sub>6\u003C\u002Fjats:sub> · \u003Cjats:italic>R\u003C\u002Fjats:italic>\u003Cjats:sup>−6\u003C\u002Fjats:sup>. A general computational scheme for the parameters used in this correction has been established and parameters for elements up to xenon and a scaling factor for the dispersion part for several common density functionals (BLYP, PBE, TPSS, B3LYP) are reported. The new functional is tested in comparison with other GGAs and the B3LYP hybrid functional on standard thermochemical benchmark sets, for 40 noncovalently bound complexes, including large stacked aromatic molecules and group II element clusters, and for the computation of molecular geometries. Further cross‐validation tests were performed for organometallic reactions and other difficult problems for standard functionals. In summary, it is found that B97‐D belongs to one of the most accurate general purpose GGAs, reaching, for example for the G97\u002F2 set of heat of formations, a mean absolute deviation of only 3.8 kcal mol\u003Cjats:sup>−1\u003C\u002Fjats:sup>. The performance for noncovalently bound systems including many pure van der Waals complexes is exceptionally good, reaching on the average CCSD(T) accuracy. The basic strategy in the development to restrict the density functional description to shorter electron correlation lengths scales and to describe situations with medium to large interatomic distances by damped \u003Cjats:italic>C\u003C\u002Fjats:italic>\u003Cjats:sub>6\u003C\u002Fjats:sub> · \u003Cjats:italic>R\u003C\u002Fjats:italic>\u003Cjats:sup>−6\u003C\u002Fjats:sup> terms seems to be very successful, as demonstrated for some notoriously difficult reactions. As an example, for the isomerization of larger branched to linear alkanes, B97‐D is the only DF available that yields the right sign for the energy difference. From a practical point of view, the new functional seems to be quite robust and it is thus suggested as an efficient and accurate quantum chemical method for large systems where dispersion forces are of general importance. © 2006 Wiley Periodicals, Inc. J Comput Chem 2006\u003C\u002Fjats:p>","\u003Cjats:title>Tóm tắt\u003C\u002Fjats:title>\u003Cjats:p>Một hàm mật độ mới (DF) thuộc loại xấp xỉ gradient tổng quát (GGA) cho các ứng dụng hóa học chung có tên là B97‐D được đề xuất. Nó dựa trên phương án chuỗi lũy thừa của Becke từ năm 1997 và được tham số hóa rõ ràng bằng cách bao gồm các hiệu chỉnh phân tán cặp nguyên tử dạng triệt tiêu \u003Cjats:italic>C\u003C\u002Fjats:italic>\u003Cjats:sub>6\u003C\u002Fjats:sub> · \u003Cjats:italic>R\u003C\u002Fjats:italic>\u003Cjats:sup>−6\u003C\u002Fjats:sup>. Một sơ đồ tính toán tổng quát cho các tham số được sử dụng trong hiệu chỉnh này đã được thiết lập và các tham số cho các nguyên tố lên tới xenon và một hệ số tỷ lệ cho phần phân tán cho một số hàm mật độ thông thường (BLYP, PBE, TPSS, B3LYP) được báo cáo. Hàm mới được thử nghiệm so sánh với các GGAs khác và hàm lai B3LYP trên các bộ tiêu chuẩn kiểm tra nhiệt hóa học, cho 40 hợp chất liên kết không cộng hóa trị, bao gồm cả các phân tử thơm xếp chồng lớn và cụm nguyên tố nhóm II, và cho việc tính toán hình học phân tử. Thêm vào đó, các bài kiểm tra chéo được thực hiện cho các phản ứng hữu cơ kim loại và các vấn đề khó khăn khác đối với các hàm tiêu chuẩn. Tóm lại, tìm thấy rằng B97‐D thuộc vào một trong những GGAs đa năng chính xác nhất, đạt đến, ví dụ cho bộ G97\u002F2 của nhiệt hình thành, một độ lệch tuyệt đối trung bình chỉ có 3.8 kcal mol\u003Cjats:sup>−1\u003C\u002Fjats:sup>. Hiệu suất cho các hệ thống liên kết không cộng hóa trị bao gồm nhiều phức hợp van der Waals thuần rất tốt, đạt đến độ chính xác CCSD(T) trung bình. Chiến lược cơ bản trong phát triển để hạn chế mô tả hàm mật độ đến chiều dài tương quan electron ngắn hơn và mô tả các tình huống với khoảng cách giữa các nguyên tử trung bình đến lớn bằng các thuật ngữ \u003Cjats:italic>C\u003C\u002Fjats:italic>\u003Cjats:sub>6\u003C\u002Fjats:sub> · \u003Cjats:italic>R\u003C\u002Fjats:italic>\u003Cjats:sup>−6\u003C\u002Fjats:sup> triệt tiêu dường như rất thành công, như chứng minh cho một số phản ứng khó khăn nổi tiếng. Chẳng hạn, đối với sự đồng phân hóa của các alkan nhánh lớn hơn sang alkan thẳng, B97‐D là hàm duy nhất có sẵn đưa ra dấu đúng cho sự chênh lệch năng lượng. Từ quan điểm thực tế, hàm mới dường như khá chắc chắn và do đó được đề xuất như một phương pháp hóa học lượng tử hiệu quả và chính xác cho các hệ thống lớn nơi lực phân tán có tầm quan trọng chung. © 2006 Wiley Periodicals, Inc. 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Các chức năng chính của nó bao gồm: (1) Tính toán và trực quan hóa hàm không gian thực, chẳng hạn như thế năng tĩnh điện và hàm định vị điện tử tại điểm, trên một đường, trong một mặt phẳng hoặc trong một không gian nhất định. (2) Phân tích dân số. (3) Phân tích bậc liên kết. (4) Phân tích thành phần quỹ đạo. (5) Vẽ đồ thị mật độ trạng thái và phổ. (6) Phân tích hình thái cho mật độ điện tử. Một số công cụ hữu ích khác liên quan đến nghiên cứu hóa học lượng tử cũng được cung cấp. Module đồ họa tích hợp cho phép kết quả phân tích hàm sóng được vẽ trực tiếp hoặc xuất ra tệp đồ họa chất lượng cao. Giao diện chương trình rất thân thiện với người dùng và phù hợp cho cả mục đích nghiên cứu và giảng dạy. Mã nguồn của Multiwfn đã được tối ưu hóa và song song hóa một cách đáng kể. Hiệu suất của nó được chứng minh là cao hơn đáng kể so với các chương trình liên quan có cùng chức năng. Năm ví dụ thực tiễn với sự đa dạng về hệ thống và phương pháp phân tích đã được đưa ra để minh họa tính hữu ích của Multiwfn. Chương trình được cung cấp miễn phí và mã nguồn mở. Tệp đã biên dịch sẵn và mã nguồn có sẵn tại \u003Cjats:ext-link xmlns:xlink=\"http:\u002F\u002Fwww.w3.org\u002F1999\u002Fxlink\" xlink:href=\"http:\u002F\u002Fmultiwfn.codeplex.com\">http:\u002F\u002Fmultiwfn.codeplex.com\u003C\u002Fjats:ext-link>. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011\u003C\u002Fjats:p>","\u003Cjats:title>Abstract\u003C\u002Fjats:title>\u003Cjats:p>Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are: (1) Calculating and visualizing real space function, such as electrostatic potential and electron localization function at point, in a line, in a plane or in a spatial scope. (2) Population analysis. (3) Bond order analysis. (4) Orbital composition analysis. (5) Plot density‐of‐states and spectrum. (6) Topology analysis for electron density. Some other useful utilities involved in quantum chemistry studies are also provided. The built‐in graph module enables the results of wavefunction analysis to be plotted directly or exported to high‐quality graphic file. The program interface is very user‐friendly and suitable for both research and teaching purpose. The code of Multiwfn is substantially optimized and parallelized. Its efficiency is demonstrated to be significantly higher than related programs with the same functions. Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn. The program is free of charge and open‐source. Its precompiled file and source codes are available from \u003Cjats:ext-link xmlns:xlink=\"http:\u002F\u002Fwww.w3.org\u002F1999\u002Fxlink\" xlink:href=\"http:\u002F\u002Fmultiwfn.codeplex.com\">http:\u002F\u002Fmultiwfn.codeplex.com\u003C\u002Fjats:ext-link>. © 2011 Wiley Periodicals, Inc. 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Các hệ hóa học chứa nguyên tử từ hydro đến radon có thể được xử lý với các hàm sóng từ trường hợp đơn giản nhất là lớp vỏ kín cho đến trường hợp tổng quát MCSCF, cho phép thực hiện tính toán ở mức độ tinh vi cần thiết. Bài báo nhấn mạnh vào các tính năng mới của chương trình. Chiến lược phân tán được sử dụng trong các phần RHF, ROHF, UHF và GVB của chương trình được mô tả, và các kết quả speecup chi tiết được đưa ra. Tính toán song song có thể được thực hiện trên các trạm làm việc thông thường cũng như trên các máy tính song song chuyên dụng. © John Wiley & Sons, Inc.\u003C\u002Fjats:p>","\u003Cjats:title>Abstract\u003C\u002Fjats:title>\u003Cjats:p>A description of the\u003Cjats:italic>ab initio\u003C\u002Fjats:italic>quantum chemistry package GAMESS is presented. Chemical systems containing atoms through radon can be treated with wave functions ranging from the simplest closed‐shell case up to a general MCSCF case, permitting calculations at the necessary level of sophistication. 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Phys. Lett., 18, 225, 10.1016\u002F0009-2614(73)80424-5",{"doi":2838},"10.1016\u002F0009-2614(73)80424-5",{"id":28,"text":2840,"url":28,"identifiers":2841},"10.1002\u002Fqua.560070407",{"doi":2840},{"id":28,"text":2843,"url":28,"identifiers":2844},"10.1063\u002F1.439243",{"doi":2843},{"id":28,"text":2846,"url":28,"identifiers":2847},"10.1063\u002F1.454704",{"doi":2846},{"id":28,"text":2849,"url":28,"identifiers":2850},"10.1063\u002F1.455822",{"doi":2849},{"id":28,"text":2852,"url":28,"identifiers":2853},"10.1002\u002Fqua.560100802",{"doi":2852},{"id":28,"text":2855,"url":28,"identifiers":2856},"10.1002\u002Fjcc.540050312",{"doi":2855},{"id":28,"text":2858,"url":28,"identifiers":2859},"10.1016\u002FS0009-2614(91)85118-G",{"doi":2858},{"id":28,"text":2861,"url":28,"identifiers":2862},"10.1063\u002F1.437351",{"doi":2861},{"id":28,"text":2864,"url":28,"identifiers":2865},"10.1088\u002F0031-8949\u002F21\u002F3-4\u002F013",{"doi":2864},{"id":28,"text":2867,"url":28,"identifiers":2868},"10.1016\u002F0010-4655(89)90116-1",{"doi":2867},{"id":28,"text":2870,"url":28,"identifiers":2871},"10.1016\u002F0301-0104(82)87004-3",{"doi":2870},{"id":28,"text":2873,"url":28,"identifiers":2874},"10.1016\u002F0301-0104(82)87005-5",{"doi":2873},{"id":28,"text":2876,"url":28,"identifiers":2877},"10.1016\u002F0301-0104(82)87006-7",{"doi":2876},{"id":28,"text":2879,"url":28,"identifiers":2880},"10.1007\u002F978-1-4757-1659-7_37",{"doi":2879},{"id":28,"text":2882,"url":28,"identifiers":2883},"1987 John Wiley New York B.O. Roos K.P. Lawley Advances in Chemical Physics 69",{},{"id":28,"text":2885,"url":28,"identifiers":2886},"McIver J.W., 1972, J. Am. Chem. Soc., 94, 2025",{},{"id":28,"text":2888,"url":28,"identifiers":2889},"10.1007\u002F978-94-009-4584-5_13",{"doi":2888},{"id":28,"text":2891,"url":28,"identifiers":2892},"10.1016\u002F0166-1280(83)85019-2",{"doi":2891},{"id":28,"text":2894,"url":28,"identifiers":2895},"10.1021\u002Fj100322a013",{"doi":2894},{"id":28,"text":2897,"url":28,"identifiers":2898},"10.1063\u002F1.1675776",{"doi":2897},{"id":28,"text":2900,"url":28,"identifiers":2901},"10.1021\u002Fj100342a026",{"doi":2900},{"id":28,"text":2903,"url":28,"identifiers":2904},"10.1063\u002F1.438959",{"doi":2903},{"id":28,"text":2906,"url":28,"identifiers":2907},"10.1126\u002Fscience.249.4968.491",{"doi":2906},{"id":28,"text":2909,"url":28,"identifiers":2910},"10.1063\u002F1.1731952",{"doi":2909},{"id":28,"text":2912,"url":28,"identifiers":2913},"10.1007\u002FBF00554788",{"doi":2912},{"id":28,"text":2915,"url":28,"identifiers":2916},"10.1002\u002Fjcc.540030212",{"doi":2915},{"id":28,"text":2918,"url":28,"identifiers":2919},"10.1002\u002Fjcc.540070402",{"doi":2918},{"id":28,"text":2921,"url":28,"identifiers":2922},"H.F.King unpublished adapted from HONDO7.",{},{"id":28,"text":2924,"url":28,"identifiers":2925},"10.1021\u002Far00072a001",{"doi":2924},{"id":28,"text":2927,"url":28,"identifiers":2928},"10.1063\u002F1.434152",{"doi":2927},{"id":28,"text":2930,"url":28,"identifiers":2931},"10.1021\u002Fja00295a002",{"doi":2930},{"id":28,"text":2933,"url":28,"identifiers":2934},"10.1021\u002Fj100350a018",{"doi":2933},{"id":28,"text":2936,"url":28,"identifiers":2937},"10.1021\u002Fj100377a021",{"doi":2936},{"id":28,"text":2939,"url":28,"identifiers":2940},"10.1063\u002F1.461606",{"doi":2939},{"id":28,"text":2942,"url":28,"identifiers":2943},"10.1002\u002Fjcc.540110110",{"doi":2942},{"id":28,"text":2945,"url":28,"identifiers":2946},"10.1063\u002F1.441093",{"doi":2945},{"id":28,"text":2948,"url":28,"identifiers":2949},"10.1021\u002Fj100205a033",{"doi":2948},{"id":28,"text":2951,"url":28,"identifiers":2952},"(a) see p.461of ref. 67;",{},{"id":28,"text":2954,"url":28,"identifiers":2955},"Boys S.F., 1966, Quantum Theory of Atoms, Molecules, and Solids, 253",{},{"id":28,"text":2957,"url":28,"identifiers":2958},"10.1063\u002F1.1681683",{"doi":2957},{"id":28,"text":2960,"url":28,"identifiers":2961},"10.1063\u002F1.456588",{"doi":2960},{"id":28,"text":2963,"url":28,"identifiers":2964},"10.1103\u002FRevModPhys.35.457",{"doi":2963},{"id":28,"text":2966,"url":28,"identifiers":2967},"Raffenetti R.C., Theor. Chim. Acta",{},{"id":28,"text":2969,"url":28,"identifiers":2970},"10.1021\u002Fj150647a012",{"doi":2969},{"id":28,"text":2972,"url":28,"identifiers":2973},"10.1063\u002F1.1700580",{"doi":2972},{"id":28,"text":2975,"url":28,"identifiers":2976},"10.1063\u002F1.1734456",{"doi":2975},{"id":28,"text":2978,"url":28,"identifiers":2979},"10.1021\u002Fja00480a005",{"doi":2978},{"id":28,"text":2981,"url":28,"identifiers":2982},"Albright T.A., 1985, Orbital Interactions in Chemistry",{},{"id":28,"text":2984,"url":28,"identifiers":2985},"Huzinaga S., 1984, Gaussian Basis Sets for Molecular Calculations",{},{"id":28,"text":2987,"url":28,"identifiers":2988},"10.1016\u002FS0092-640X(74)80016-1",{"doi":2987},{"id":28,"text":2990,"url":28,"identifiers":2991},"(b)J.B.Mann Los Alamos Technical Reports LA‐3690 and LA‐3691 1967.",{},{"id":28,"text":2993,"url":28,"identifiers":2994},"10.1063\u002F1.1712221",{"doi":2993},{"id":28,"text":2221,"url":28,"identifiers":2996},{"doi":2221},{"id":28,"text":2218,"url":28,"identifiers":2998},{"doi":2218},{"id":28,"text":3000,"url":28,"identifiers":3001},"10.1063\u002F1.1747632",{"doi":3000},{"id":28,"text":3003,"url":28,"identifiers":3004},"10.1016\u002F0009-2614(81)85452-8",{"doi":3003},{"id":28,"text":3006,"url":28,"identifiers":3007},"10.1016\u002F0009-2614(83)80079-7",{"doi":3006},{"id":28,"text":3009,"url":28,"identifiers":3010},"10.1063\u002F1.445721",{"doi":3009},{"id":28,"text":3012,"url":28,"identifiers":3013},"Bader R.F.W., 1990, Atoms in Molecules—A Quantum Theory, 10.1093\u002Foso\u002F9780198551683.001.0001",{"doi":3014},"10.1093\u002Foso\u002F9780198551683.001.0001",{"id":28,"text":3016,"url":28,"identifiers":3017},"F.W.Bader Richard bader@sscvax.cis.mcmaster.ca . or Department of Chemistry McMaster University Hamilton Ontario Canada.",{},{"id":28,"text":3019,"url":28,"identifiers":3020},"10.1063\u002F1.448625",{"doi":3019},{"id":28,"text":3022,"url":28,"identifiers":3023},"Aage Hansen naheah@vm.uni‐c.dk. or Department of Physical Chemistry H.C. Orsted Institute Copenhagen Denmark.",{},{"id":28,"text":3025,"url":28,"identifiers":3026},"10.1021\u002Fcr00088a005",{"doi":3025},{"id":28,"text":3028,"url":28,"identifiers":3029},"Weinhold F., 1988, The Structures of Small Molecules, 227, 10.1007\u002F978-1-4684-7424-4_24",{"doi":3030},"10.1007\u002F978-1-4684-7424-4_24",{"id":28,"text":3032,"url":28,"identifiers":3033},"Frank Weinhold weinhold@chem.wisc.edu. orTheoretical Chemistry Institute Department of Chemistry University of Wisconsin Madison WI.",{},{"id":28,"text":3035,"url":28,"identifiers":3036},"10.1016\u002F0010-4655(87)90069-5",{"doi":3035},{"id":28,"text":3038,"url":28,"identifiers":3039},"10.1063\u002F1.432807",{"doi":3038},{"id":28,"text":3041,"url":28,"identifiers":3042},"10.1002\u002Fqua.560110408",{"doi":3041},{"id":28,"text":3044,"url":28,"identifiers":3045},"10.1063\u002F1.436313",{"doi":3044},{"id":28,"text":3047,"url":28,"identifiers":3048},"10.1063\u002F1.441785",{"doi":3047},{"id":28,"text":2888,"url":28,"identifiers":3050},{"doi":2888},{"id":28,"text":3052,"url":28,"identifiers":3053},"10.1007\u002FBF00526411",{"doi":3052},{"id":28,"text":3055,"url":28,"identifiers":3056},"10.1016\u002F0010-4655(90)90066-A",{"doi":3055},{"id":28,"text":3058,"url":28,"identifiers":3059},"10.1016\u002F0010-4655(90)90082-C",{"doi":3058},{"id":28,"text":3061,"url":28,"identifiers":3062},"10.1007\u002FBF01114692",{"doi":3061},{"id":28,"text":3064,"url":28,"identifiers":3065},"10.1007\u002FBF00124337",{"doi":3064},{"id":28,"text":3067,"url":28,"identifiers":3068},"10.1002\u002Fjcc.540130404",{"doi":3067},{"id":28,"text":3070,"url":28,"identifiers":3071},"10.1002\u002Fjcc.540130207",{"doi":3070},{"id":28,"text":3073,"url":28,"identifiers":3074},"Feyereisen M., 1993, Theor. Chem. Acta, 84, 289, 10.1007\u002FBF01113268",{"doi":3075},"10.1007\u002FBF01113268",{"id":28,"text":3077,"url":28,"identifiers":3078},"10.1063\u002F1.452116",{"doi":3077},{"id":28,"text":3080,"url":28,"identifiers":3081},"10.1002\u002Fjcc.540111006",{"doi":3080},{"id":28,"text":3083,"url":28,"identifiers":3084},"10.1016\u002F0010-4655(91)90125-5",{"doi":3083},{"id":28,"text":3086,"url":28,"identifiers":3087},"10.1002\u002Fjcc.540090208",{"doi":3086},{"id":28,"text":3089,"url":28,"identifiers":3090},"10.1063\u002F1.460537",{"doi":3089},{"id":28,"text":3092,"url":28,"identifiers":3093},"Harrison R.J., 1992, CSCC Update, 13, 5",{},{"id":28,"text":3095,"url":28,"identifiers":3096},"Schuller M., 1993, Theor. Chim. Acta, 84, 489, 10.1007\u002FBF01126612",{"doi":3097},"10.1007\u002FBF01126612",{"id":28,"text":3099,"url":28,"identifiers":3100},"10.1016\u002F0009-2614(92)85747-X",{"doi":3099},{"id":28,"text":3102,"url":28,"identifiers":3103},"Theoret. Chim. 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Soc. to appear.",{},{"id":28,"text":3130,"url":28,"identifiers":3131},"10.1021\u002Fja00066a078",{"doi":3130},{"id":3133,"createTime":3134,"updateTime":3135,"relativeEntities":3136,"slug":3137,"properties":3138,"entityType":1032,"verifyStatus":26,"verifyTime":3155,"verifyNote":1033,"languages":3156,"translateLanguages":3157,"viewCount":32,"primaryUrl":3158,"fullTextUrl":28,"authors":3159,"publicationType":1151,"publisherRelationship":3276,"citationCount":3330,"citationInfo":3331,"publishDate":3347,"publishYear":3332,"citationAnalyzeStatus":884,"lastCitationAnalyze":28,"indexDatabases":3348,"openAccess":28,"references":3349,"isForceReanalyzing":1379},"d9a5af63-38ec-4758-9776-46ab843dddb6","2024-09-03T07:44:44.418+00:00","2025-01-07T13:13:55.134+00:00",[],"AutoDock4-and-AutoDockTools4-Automated-docking-with-selective-receptor-flexibility",{"mag":3139,"keywords":3141,"pmc":3142,"openalex":3144,"abstract":3146,"title":3149,"pm":3152,"doi":3154},{"VOID":3140},"2105668062",{"VI":1019},{"VOID":3143},"2760638",{"VOID":3145},"W2105668062",{"VI":3147,"EN":3148},"\u003Cjats:title>Tóm tắt\u003C\u002Fjats:title>\u003Cjats:p>Chúng tôi mô tả việc kiểm tra và phát hành AutoDock4 cùng với giao diện đồ họa người dùng đi kèm AutoDockTools. AutoDock4 tích hợp tính linh hoạt có giới hạn ở thụ thể. Nhiều thử nghiệm được báo cáo ở đây, bao gồm một thí nghiệm tái định vị với 188 phức hợp ligand-protein đa dạng và một thí nghiệm trao đổi định vị sử dụng chuỗi bên linh hoạt trong 87 phức hợp protease HIV. Chúng tôi cũng báo cáo tính hữu dụng của nó trong việc phân tích các ligand gắn kết covalent, sử dụng cả phương pháp định vị dựa trên lưới và một sửa đổi của kỹ thuật chuỗi bên linh hoạt. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009\u003C\u002Fjats:p>","\u003Cjats:title>Abstract\u003C\u002Fjats:title>\u003Cjats:p>We describe the testing and release of AutoDock4 and the accompanying graphical user interface AutoDockTools. AutoDock4 incorporates limited flexibility in the receptor. Several tests are reported here, including a redocking experiment with 188 diverse ligand‐protein complexes and a cross‐docking experiment using flexible sidechains in 87 HIV protease complexes. We also report its utility in analysis of covalently bound ligands, using both a grid‐based docking method and a modification of the flexible sidechain technique. © 2009 Wiley Periodicals, Inc. 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Đối với 12 chức năng khác nhau, đã kiểm tra công thức \"không giảm\" chuẩn và giảm hợp lý đến các giá trị hữu hạn cho các khoảng cách nguyên tử nhỏ theo Becke và Johnson (giảm BJ). Cùng một chế độ (DFT-D3) được sử dụng để tính toán các hệ số phân tán. Giảm BJ yêu cầu thêm một tham số điều chỉnh cho mỗi chức năng (ba thay vì hai) nhưng có lợi thế là tránh được các lực tương tác nguyên tử đẩy tại các khoảng cách ngắn hơn. Với giảm BJ, kết quả tốt hơn đối với các khoảng cách không liên kết và rõ ràng hơn về hiệu ứng phân tán trong phân tử trong bốn cấu trúc phân tử đại diện được tìm thấy. Đối với các cấu trúc không liên kết trong bộ S22, cả hai phương pháp đều dẫn đến các khoảng cách giữa các phân tử rất giống nhau. Đối với năng lượng tương tác không liên kết, giảm BJ hoạt động tốt hơn một chút nhưng cả hai biến thể đều có thể được khuyến nghị nói chung. Ngoài ra, Hartree-Fock chỉ có thể được khuyến nghị trong biến thể BJ và khi đó gần với độ chính xác của GGA đã được điều chỉnh cho các tương tác không liên kết. Theo các bài kiểm tra nhiệt động lực học, giảm BJ chính xác hơn, đặc biệt là cho các vấn đề tương quan điện tử khoảng trung bình và chỉ quan sát được các hiệu ứng đếm gấp đôi nhỏ và gần như không đáng kể. Nó dường như cung cấp một hành vi ngắn hạn đúng về vật lý của tương quan\u002Fphân tán ngay cả với các chức năng chuẩn chưa được sửa đổi. Trong mọi trường hợp, sự khác biệt giữa hai phương pháp là nhỏ hơn nhiều so với hiệu ứng phân tán tổng thể và thường cũng nhỏ hơn ảnh hưởng của chức năng mật độ cơ bản.","\u003Cjats:title>Abstract\u003C\u002Fjats:title>\u003Cjats:p>It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT‐D methods has only a minor impact on the quality of the results. For 12 different functionals, a standard “zero‐damping” formula and rational damping to finite values for small interatomic distances according to Becke and Johnson (BJ‐damping) has been tested. The same (DFT‐D3) scheme for the computation of the dispersion coefficients is used. The BJ‐damping requires one fit parameter more for each functional (three instead of two) but has the advantage of avoiding repulsive interatomic forces at shorter distances. With BJ‐damping better results for nonbonded distances and more clear effects of intramolecular dispersion in four representative molecular structures are found. For the noncovalently‐bonded structures in the S22 set, both schemes lead to very similar intermolecular distances. For noncovalent interaction energies BJ‐damping performs slightly better but both variants can be recommended in general. The exception to this is Hartree‐Fock that can be recommended only in the BJ‐variant and which is then close to the accuracy of corrected GGAs for non‐covalent interactions. According to the thermodynamic benchmarks BJ‐damping is more accurate especially for medium‐range electron correlation problems and only small and practically insignificant double‐counting effects are observed. It seems to provide a physically correct short‐range behavior of correlation\u002Fdispersion even with unmodified standard functionals. In any case, the differences between the two methods are much smaller than the overall dispersion effect and often also smaller than the influence of the underlying density functional. © 2011 Wiley Periodicals, Inc. 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tắt\u003C\u002Fjats:title>\u003Cjats:p>NAMD là một mã động lực học phân tử song song được thiết kế cho mô phỏng hiệu suất cao của các hệ thống sinh phân tử lớn. NAMD có khả năng mở rộng đến hàng trăm bộ xử lý trên các nền tảng song song hiệu năng cao, cũng như hàng chục bộ xử lý trên các cụm giá rẻ, và cũng có thể chạy trên máy tính để bàn và máy tính xách tay cá nhân. NAMD hoạt động với các hàm tiềm năng AMBER và CHARMM, các thông số và định dạng tệp. Bài viết này, dành cho cả người mới bắt đầu lẫn các chuyên gia, trước tiên giới thiệu các khái niệm và phương pháp được sử dụng trong chương trình NAMD, mô tả trường lực động lực học phân tử cổ điển, các phương trình chuyển động, và các phương pháp tích hợp cùng các thuật toán đánh giá điện động lực học hiệu quả được áp dụng và các biện pháp kiểm soát nhiệt độ và áp suất. Các tính năng để điều khiển mô phỏng vượt qua các rào cản và để tính toán các chênh lệch năng lượng tự do hóa học và hình thái được trình bày. Động lực cho và một lộ trình thiết kế nội bộ của NAMD, được triển khai bằng C++ và dựa trên các đối tượng song song Charm++, được tóm tắt. Các yếu tố ảnh hưởng đến hiệu suất tuần tự và song song của một mô phỏng được thảo luận. Cuối cùng, việc sử dụng NAMD điển hình được minh họa với các ứng dụng tiêu biểu cho một hệ thống sinh phân tử nhỏ, trung bình, và lớn, làm nổi bật các tính năng đặc biệt của NAMD, ví dụ, ngôn ngữ lập trình kịch bản Tcl. Bài viết cũng cung cấp danh sách các tính năng chính của NAMD và thảo luận về lợi ích của việc kết hợp NAMD với phần mềm đồ họa phân tử\u002Fphân tích chuỗi VMD và phần mềm điện toán lưới\u002Fcollaboratory BioCoRE. NAMD được phân phối miễn phí kèm theo mã nguồn tại \u003Cjats:ext-link xmlns:xlink=\"http:\u002F\u002Fwww.w3.org\u002F1999\u002Fxlink\" xlink:href=\"http:\u002F\u002Fwww.ks.uiuc.edu\">www.ks.uiuc.edu\u003C\u002Fjats:ext-link>. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1781–1802, 2005\u003C\u002Fjats:p>","\u003Cjats:title>Abstract\u003C\u002Fjats:title>\u003Cjats:p>NAMD is a parallel molecular dynamics code designed for high‐performance simulation of large biomolecular systems. NAMD scales to hundreds of processors on high‐end parallel platforms, as well as tens of processors on low‐cost commodity clusters, and also runs on individual desktop and laptop computers. NAMD works with AMBER and CHARMM potential functions, parameters, and file formats. This article, directed to novices as well as experts, first introduces concepts and methods used in the NAMD program, describing the classical molecular dynamics force field, equations of motion, and integration methods along with the efficient electrostatics evaluation algorithms employed and temperature and pressure controls used. Features for steering the simulation across barriers and for calculating both alchemical and conformational free energy differences are presented. The motivations for and a roadmap to the internal design of NAMD, implemented in C++ and based on Charm++ parallel objects, are outlined. The factors affecting the serial and parallel performance of a simulation are discussed. Finally, typical NAMD use is illustrated with representative applications to a small, a medium, and a large biomolecular system, highlighting particular features of NAMD, for example, the Tcl scripting language. The article also provides a list of the key features of NAMD and discusses the benefits of combining NAMD with the molecular graphics\u002Fsequence analysis software VMD and the grid computing\u002Fcollaboratory software BioCoRE. NAMD is distributed free of charge with source code at\u003Cjats:ext-link xmlns:xlink=\"http:\u002F\u002Fwww.w3.org\u002F1999\u002Fxlink\" xlink:href=\"http:\u002F\u002Fwww.ks.uiuc.edu\">www.ks.uiuc.edu\u003C\u002Fjats:ext-link>. © 2005 Wiley Periodicals, Inc. 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Bhandarkar G. Budescu W. Humphrey J. A. Izaguirre S. Izrailev L. V. Kalé D. Kosztin F. Molnar J. C. Phillips K. Schulten A. G. Bruzzone A. Uchrmacher E. H. Page 1999 SCS International San Francisco San Francisco CA 242",{},{"id":4434,"createTime":4435,"updateTime":4436,"relativeEntities":4437,"slug":4438,"properties":4439,"entityType":1032,"verifyStatus":26,"verifyTime":4435,"verifyNote":1033,"languages":4456,"translateLanguages":4457,"viewCount":32,"primaryUrl":4458,"fullTextUrl":28,"authors":4459,"publicationType":1151,"publisherRelationship":4547,"citationCount":4600,"citationInfo":4601,"publishDate":4615,"publishYear":1208,"citationAnalyzeStatus":884,"lastCitationAnalyze":28,"indexDatabases":4616,"openAccess":28,"references":4617,"isForceReanalyzing":1379},"ccfbc571-b00f-466c-93a1-9f6264b7f2a2","2024-08-30T15:52:12.403+00:00","2024-12-25T10:30:36.907+00:00",[],"Development-and-testing-of-a-general-amber-force-field",{"mag":4440,"keywords":4442,"openalex":4444,"abstract":4446,"title":4449,"pm":4452,"doi":4454},{"VOID":4441},"2147993766",{"VI":4443},"GAFF, trường lực Amber, phân tử hữu cơ, protein, axít nucleic, điện tích cục bộ, tối thiểu hóa cấu trúc, thiết kế dược lý.",{"VOID":4445},"W2147993766",{"EN":4447,"VI":4448},"\u003Cjats:title>Abstract\u003C\u002Fjats:title>\u003Cjats:p>We describe here a general Amber force field (GAFF) for organic molecules. GAFF is designed to be compatible with existing Amber force fields for proteins and nucleic acids, and has parameters for most organic and pharmaceutical molecules that are composed of H, C, N, O, S, P, and halogens. It uses a simple functional form and a limited number of atom types, but incorporates both empirical and heuristic models to estimate force constants and partial atomic charges. The performance of GAFF in test cases is encouraging. In test I, 74 crystallographic structures were compared to GAFF minimized structures, with a root‐mean‐square displacement of 0.26 Å, which is comparable to that of the Tripos 5.2 force field (0.25 Å) and better than those of MMFF 94 and CHARMm (0.47 and 0.44 Å, respectively). In test II, gas phase minimizations were performed on 22 nucleic acid base pairs, and the minimized structures and intermolecular energies were compared to MP2\u002F6‐31G* results. The RMS of displacements and relative energies were 0.25 Å and 1.2 kcal\u002Fmol, respectively. These data are comparable to results from Parm99\u002FRESP (0.16 Å and 1.18 kcal\u002Fmol, respectively), which were parameterized to these base pairs. Test III looked at the relative energies of 71 conformational pairs that were used in development of the Parm99 force field. The RMS error in relative energies (compared to experiment) is about 0.5 kcal\u002Fmol. GAFF can be applied to wide range of molecules in an automatic fashion, making it suitable for rational drug design and database searching. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1157–1174, 2004\u003C\u002Fjats:p>","\u003Cjats:title>Tóm tắt\u003C\u002Fjats:title>\u003Cjats:p>Chúng tôi mô tả ở đây một trường lực Amber tổng quát (GAFF) cho các phân tử hữu cơ. GAFF được thiết kế để tương thích với các trường lực Amber hiện có cho protein và axít nucleic, và có các tham số cho phần lớn các phân tử hữu cơ và dược phẩm được cấu tạo từ H, C, N, O, S, P, và các halogen. Nó sử dụng một dạng hàm đơn giản và một số ít loại nguyên tử, nhưng tích hợp cả các mô hình thực nghiệm và suy diễn để ước tính các hằng số lực và điện tích cục bộ. Hiệu suất của GAFF trong các trường hợp kiểm tra tỏ ra khả quan. Trong kiểm tra I, 74 cấu trúc tinh thể được so sánh với các cấu trúc tối thiểu hóa của GAFF, với độ lệch chuẩn của gốc là 0,26 Å, tương đương với trường lực Tripos 5.2 (0,25 Å) và tốt hơn so với MMFF 94 và CHARMm (0,47 và 0,44 Å, tương ứng). Trong kiểm tra II, các tối thiểu hóa pha khí được thực hiện trên 22 cặp bazơ axít nucleic, và các cấu trúc tối thiểu hóa cùng năng lượng liên phân tử được so sánh với các kết quả MP2\u002F6‐31G*. RMS của các độ lệch và năng lượng tương đối lần lượt là 0,25 Å và 1,2 kcal\u002Fmol. Những dữ liệu này có thể so sánh với kết quả từ Parm99\u002FRESP (0,16 Å và 1,18 kcal\u002Fmol, tương ứng), mà đã tham số hóa cho các cặp bazơ này. Kiểm tra III xem xét năng lượng tương đối của 71 cặp cấu hình đã được sử dụng trong sự phát triển của trường lực Parm99. Lỗi RMS trong năng lượng tương đối (so với thí nghiệm) khoảng 0,5 kcal\u002Fmol. GAFF có thể được áp dụng tự động cho nhiều loại phân tử, làm cho nó trở nên phù hợp cho thiết kế dược lý có lý do và tìm kiếm cơ sở dữ liệu. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1157–1174, 2004\u003C\u002Fjats:p>",{"EN":4450,"VI":4451},"Development and testing of a general amber force field","Phát triển và kiểm thử một trường lực tổng quát của Amber",{"VOID":4453},"15116359",{"VOID":4455},"10.1002\u002Fjcc.20035",[31],[30],"https:\u002F\u002Fonlinelibrary.wiley.com\u002Fdoi\u002F10.1002\u002Fjcc.20035",[4460,4479,4496,4511,4528],{"id":4461,"sortIndex":32,"researcher":28,"roles":4462,"affiliations":4463,"properties":4472},"bfce5f7c-7e66-48bb-aa9e-68c6cc36edd0",[],[4464],{"id":4465,"sortIndex":32,"affiliation":4466,"properties":28},"6880c78b-2556-46f7-ae45-7117780a8118",{"id":4465,"createTime":28,"updateTime":28,"relativeEntities":4467,"slug":28,"properties":4468,"entityType":28,"verifyStatus":28,"verifyTime":28,"verifyNote":28,"languages":28,"translateLanguages":28,"viewCount":28,"url":28,"parentIds":4471,"statistic":28},[],{"title":4469},{"EN":4470},"Encysive Pharmaceuticals Inc., 7000 Fannin, Houston, Texas 77030",[],{"orcid":4473,"title":4475,"openalex":4477},{"VOID":4474},"https:\u002F\u002Forcid.org\u002F0000-0002-9607-8229",{"EN":4476},"Junmei Wang",{"VOID":4478},"A5100643054",{"id":4480,"sortIndex":40,"researcher":28,"roles":4481,"affiliations":4482,"properties":4491},"a1a30eb4-4def-40e2-94a3-352396780ba5",[],[4483],{"id":4484,"sortIndex":32,"affiliation":4485,"properties":28},"56a13dff-fb74-44bf-ab0f-9cd6831d78ca",{"id":4484,"createTime":28,"updateTime":28,"relativeEntities":4486,"slug":28,"properties":4487,"entityType":28,"verifyStatus":28,"verifyTime":28,"verifyNote":28,"languages":28,"translateLanguages":28,"viewCount":28,"url":28,"parentIds":4490,"statistic":28},[],{"title":4488},{"EN":4489},"Novartis Institutes for Biomedical Research, Basle, WSJ-88.10.14, P.O. Box, CH-4002 Basle, Switzerland",[],{"title":4492,"openalex":4494},{"EN":4493},"Romain M. Wolf",{"VOID":4495},"A5090423985",{"id":4497,"sortIndex":123,"researcher":28,"roles":4498,"affiliations":4499,"properties":4506},"73026d68-78a3-402a-aa2e-aec960b754e4",[],[4500],{"id":4465,"sortIndex":32,"affiliation":4501,"properties":28},{"id":4465,"createTime":28,"updateTime":28,"relativeEntities":4502,"slug":28,"properties":4503,"entityType":28,"verifyStatus":28,"verifyTime":28,"verifyNote":28,"languages":28,"translateLanguages":28,"viewCount":28,"url":28,"parentIds":4505,"statistic":28},[],{"title":4504},{"EN":4470},[],{"title":4507,"openalex":4509},{"EN":4508},"James W. 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Phần mềm, được viết bằng ngôn ngữ ANSI C, bắt nguồn từ một dự án phần cứng song song, và rất phù hợp cho việc phân tán trên các cụm xử lý. Nhờ tối ưu hóa cẩn thận việc tìm kiếm hàng xóm và hiệu suất vòng lặp bên trong, GROMACS là một chương trình rất nhanh cho mô phỏng động lực học phân tử. Nó không có một trường lực riêng, nhưng tương thích với các trường lực GROMOS, OPLS, AMBER và ENCAD. Ngoài ra, GROMACS có thể xử lý các mô hình vỏ polarisable và các ràng buộc linh hoạt. Chương trình rất linh hoạt, vì người dùng có thể thêm các quy trình lực, chỉ định các hàm bảng và tùy chỉnh phân tích một cách dễ dàng. Động lực học không cân bằng và các phép xác định năng lượng tự do được tích hợp. Nó cung cấp giao diện với các gói hóa học lượng tử phổ biến (MOPAC, GAMES‐UK, GAUSSIAN) để thực hiện các mô phỏng MM\u002FQM hỗn hợp. Gói phần mềm bao gồm khoảng 100 chương trình tiện ích và phân tích. GROMACS thuộc miền công cộng và được phân phối (cùng với mã nguồn và tài liệu) theo Giấy phép Công cộng Tự do GNU. Nó được bảo trì bởi một nhóm các nhà phát triển từ Đại học Groningen, Uppsala, Stockholm và Viện Max Planck về Nghiên cứu Polime ở Mainz. Trang web của nó là \u003Cjats:ext-link xmlns:xlink=\"http:\u002F\u002Fwww.w3.org\u002F1999\u002Fxlink\" xlink:href=\"http:\u002F\u002Fwww.gromacs.org\">http:\u002F\u002Fwww.gromacs.org\u003C\u002Fjats:ext-link>. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1701–1718, 2005\u003C\u002Fjats:p>","\u003Cjats:title>Abstract\u003C\u002Fjats:title>\u003Cjats:p>This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s. The software, written in ANSI C, originates from a parallel hardware project, and is well suited for parallelization on processor clusters. By careful optimization of neighbor searching and of inner loop performance, GROMACS is a very fast program for molecular dynamics simulation. It does not have a force field of its own, but is compatible with GROMOS, OPLS, AMBER, and ENCAD force fields. In addition, it can handle polarizable shell models and flexible constraints. The program is versatile, as force routines can be added by the user, tabulated functions can be specified, and analyses can be easily customized. Nonequilibrium dynamics and free energy determinations are incorporated. Interfaces with popular quantum‐chemical packages (MOPAC, GAMES‐UK, GAUSSIAN) are provided to perform mixed MM\u002FQM simulations. The package includes about 100 utility and analysis programs. GROMACS is in the public domain and distributed (with source code and documentation) under the GNU General Public License. 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