Springer Science and Business Media LLC
1756-0500
Cơ quản chủ quản: Springer Nature , BioMed Central Ltd.
Lĩnh vực:
Medicine (miscellaneous)Biochemistry, Genetics and Molecular Biology (miscellaneous)
Các bài báo tiêu biểu
ACPYPE - AnteChamber PYthon Parser interfacE Abstract Background ACPYPE (or AnteChamber PYthon Parser interfacE) is a wrapper script around the ANTECHAMBER software that simplifies the generation of small molecule topologies and parameters for a variety of molecular dynamics programmes like GROMACS, CHARMM and CNS. It is written in the Python programming language and was developed as a tool for interfacing with other Python based applications such as the CCPN software suite (for NMR data analysis) and ARIA (for structure calculations from NMR data). ACPYPE is open source code, under GNU GPL v3, and is available as a stand-alone application athttp://www.ccpn.ac.uk/acpype and as a web portal application athttp://webapps.ccpn.ac.uk/acpype . Findings We verified the topologies generated by ACPYPE in three ways: by comparing with default AMBER topologies for standard amino acids; by generating and verifying topologies for a large set of ligands from the PDB; and by recalculating the structures for 5 protein–ligand complexes from the PDB. Conclusions ACPYPE is a tool that simplifies the automatic generation of topology and parameters indifferent formats fordifferent molecular mechanics programmes, includingcalculation of partial charges , while beingobject oriented for integration with other applications.
Tập 5 Số 1 - 2012
Cancer patients on Twitter: a novel patient community on social media Abstract
Background
Patients increasingly turn to the Internet for information on medical conditions, including clinical news and treatment options. In recent years, an online patient community has arisen alongside the rapidly expanding world of social media, or “Web 2.0.” Twitter provides real-time dissemination of news, information, personal accounts and other details via a highly interactive form of social media, and has become an important online tool for patients. This medium is now considered to play an important role in the modern social community of online, “wired” cancer patients.
Results
Fifty-one highly influential “power accounts” belonging to cancer patients were extracted from a dataset of 731 Twitter accounts with cancer terminology in their profiles. In accordance with previously established methodology, “power accounts” were defined as those Twitter accounts with 500 or more followers. We extracted data on the cancer patient (female) with the most followers to study the specific relationships that existed between the user and her followers, and found that the majority of the examined tweets focused on greetings, treatment discussions, and other instances of psychological support. These findings went against our hypothesis that cancer patients’ tweets would be centered on the dissemination of medical information and similar “newsy” details.
Conclusions
At present, there exists a rapidly evolving network of cancer patients engaged in information exchange via Twitter. This network is valuable in the sharing of psychological support among the cancer community.
- 2012