Journal of Molecular Modeling

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Magnesium interactions with a CX26 connexon in lipid bilayers
Journal of Molecular Modeling - Tập 25 - Trang 1-8 - 2019
Juan M. R. Albano, Julio C. Facelli, Marta B. Ferraro, Monica Pickholz
Following our previous work, where we described the interaction of calcium with the Cx26 hemichannel, we further explore the same system by atomistic molecular dynamics simulations considering a different di-cation, magnesium. Specifically, the interaction of magnesium di-cation with the previously reported calcium binding sites (ASP2, ASP117, ASP159, GLU114, GLU119, GLU120, and VAL226) was invest...... hiện toàn bộ
Electronic structure and optical properties of In- and Vacancy-doped 6H-SiC: a first-principles study
Journal of Molecular Modeling - - 2024
Xin Wang, Xin Yuan, Huan Zhou, Yuqing Yang, Dawei Lu, Song Yang, Ying Bian
The paper aims to investigative the cacuses and impacts of In- and Vacancy-doped to 6H-SiC, expecting that improving optical properties of materials. Design-Using the first-principles calculations, we discuss the electronic structure and optical properties of different doped 6H-SiC systems. The results show that In-doped 6H-SiC becomes a direct bandgap p-type semiconductor and the energy bandgap i...... hiện toàn bộ
Interactions of uranyl ion with cytochrome b 5 and its His39Ser variant as revealed by molecular simulation in combination with experimental methods
Journal of Molecular Modeling - Tập 18 - Trang 1009-1013 - 2011
Dun Wan, Li-Fu Liao, Min-Min Zhao, Min-Long Wu, Yi-Mou Wu, Ying-Wu Lin
The biological toxicity of uranyl ion (UO 2 2+ ) lies in interacting with proteins and disrupting their native functions. The structural and functional consequences of UO 2 2+ interacting with cytochrome b 5 (cyt b 5), a small membrane heme protein, and its heme ...... hiện toàn bộ
Theoretical predictions of anti-corrosive properties of THAM and its derivatives
Journal of Molecular Modeling - Tập 24 - Trang 1-12 - 2017
Szymon Malinowski, Justyna Jaroszyńska-Wolińska, Tony Herbert
We present quantum chemical theoretical estimations of the anti-corrosive properties of THAM (tris(hydroxymethyl)aminomethane) and three derivatives that differ in the number of benzene rings: THAM-1 (2-amino-3-hydroxy-2-(hydroxymethyl) propylobenzoate), THAM-2 (2-amino-2-(hydroxymetyl)prapan-1,3-diyldibenzoate) and THAM-3 (2-amino-propan-1,2,3-triyltribenzoate). Fourteen exchange-correlation func...... hiện toàn bộ
Nghiên cứu ảnh hưởng của sự thay đổi chỉ số Miller của điện cực đến sự vận chuyển điện tử trong các mối nối phân tử dựa trên thiophen Dịch bởi AI
Journal of Molecular Modeling - Tập 24 - Trang 1-8 - 2018
Rupendeep Kaur, Sukhleen Bindra Narang, Deep Kamal Kaur Randhawa
Việc vận chuyển điện tích qua các dây phân tử dựa trên thiophen-dithiol được gắn vào các điện cực vàng với ba loại hướng tinh thể khác nhau (<1,1,1>, <1,1,0> và <1,0,1>) đã được nghiên cứu. Sự vận chuyển electron trong các hệ thống được xem xét đã được đánh giá một cách có hệ thống bằng cách phân tích giá trị dòng điện, phổ truyền dẫn, mật độ trạng thái thiết bị dự kiến và phân tích quỹ đạo không ...... hiện toàn bộ
#thiophen #độ dẫn #khớp phân tử #điện cực vàng #lý thuyết chức năng mật độ #hàm Green không cân bằng
Single crystal architecture and absorption spectra of octathio[8]circulene and sym-tetraselenatetrathio[8]circulene: QTAIM and TD-DFT approach
Journal of Molecular Modeling - Tập 19 - Trang 4511-4519 - 2013
Gleb V. Baryshnikov, Boris F. Minaev, Valentina A. Minaeva, Valentine G. Nenajdenko
The single crystal architecture of the high-symmetry octathio[8]circulene and sym-tetraselenatetrathio[8]circulene is studied at the density functional theory (DFT) level with the quantum theory of atoms in molecules (QTAIMs) approach to the electron density distribution analysis. The presence of stabilizing intermolecular C---C, C---S and C---Se contacts in the longitudinal and transversal projec...... hiện toàn bộ
Homology modeling reveals the structural background of the striking difference in thermal stability between two related [NiFe]hydrogenases
Journal of Molecular Modeling - Tập 8 - Trang 58-64 - 2002
András Szilágyi, Kornél L. Kovács, Gábor Rákhely, Péter Závodszky
Hydrogenases are redox metalloenzymes in bacteria that catalyze the uptake or production of molecular hydrogen. Two homologous nickel–iron hydrogenases, HupSL and HydSL from the photosynthetic purple sulfur bacterium Thiocapsa roseopersicina, differ substantially in their thermal stabilities despite the high sequence similarity between them. The optimum temperature of HydSL activity is estimated ...... hiện toàn bộ
Chemical modification and doping of poly(p-phenylenes): A theoretical study
Journal of Molecular Modeling - - 2024
Paulo Henrique S. Paulino, Luciana Guimarães, Clébio S. Nascimento
Identification of novel inhibitors of S-adenosyl-L-homocysteine hydrolase via structure-based virtual screening and molecular dynamics simulations
Journal of Molecular Modeling - Tập 28 - Trang 1-14 - 2022
Cong Chen, Xiang-Hui Zhou, Wa Cheng, Yan-Fen Peng, Qi-Ming Yu, Xiang-Duan Tan
S-adenosyl-L-homocysteine hydrolase (SAHase) is an important regulator in the methylation reactions in many organisms and thus is crucial for numerous cellular functions. In recent years, SAHase has become one of the popular targets for drug design, and SAHase inhibitors have exhibited potent antiviral activity. In this study, we established the complex-based pharmacophore models based on the know...... hiện toàn bộ
Exploring the effect of phosphorus doping on the utility of g-C3N4 as an electrode material in Na-ion batteries using DFT method
Journal of Molecular Modeling - Tập 25 Số 8 - 2019
Masoumeh Molaei, S. Morteza Mousavi–Khoshdel, Mina Ghiasi
Tổng số: 4,273   
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