APBS: Nanoscale Biomolecular Electrostatics Software

描述（由申请人提供）：本项目的目标是通过支持开源自适应泊松-玻尔兹曼求解器（APBS）软件的维护和持续开发，继续对生物医学研究中大分子的静电特性进行研究。在生物分子中的各种分子间和分子间相互作用中，静电能量学由于其长范围和生物聚合物组分的大量电荷而具有特别重要的意义。APBS是一个免费的开源软件包，旨在使用新的高度可扩展的并行算法解决大型生物分子组装的连续静电方程。该软件采用现代软件设计方法“从头开始”设计，以便于修改和与其他软件包集成。为确保APBS能继续使用，我们建议透过持续维修，确保其适合生物界的最终用户和软件开发人员;根据新算法和用户反馈改善现有功能;根据研究界的需要加入新功能;并通过教育用户、提高代码的效率和可移植性以及促进与其他生物分子软件模拟包的交互来扩大APBS用户群。

DESCRIPTION (provided by applicant): The goal of this project is to continue to enable the investigation of the electrostatic properties of macromolecules for biomedical research by supporting the maintenance and continued development of the open-source Adaptive Poisson-Boltzmann Solver (APBS) software. Among the various inter- and intermolecular interactions in biomolecules, electrostatic energetics are of special importance due to their long range and the substantial charges of biopolymer components. APBS is a free, open-source software package designed to solve the equations of continuum electrostatics for large biomolecular assemblages using new highly-scalable parallel algorithms. This software was designed "from the ground up" using modern software design methods to facilitate its modification and integration with other software packages. In order to ensure the continuing availability of APBS, we propose to ensure its suitability for both end-users and software developers in the biology community through continuing maintenance; to improve existing features based on new algorithms and user feedback; to incorporate new features based on the needs of the research community; and to expand the APBS user base by educating users, improving the efficiency and portability of the code, and facilitating interaction with other biomolecular software simulation packages.