离子溶剂化生物分子静电计算的SDPBS Web服务器

Yi Jiang, Yang Xie, Jinyong Ying, Dexuan Xie, Zeyun Yu
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引用次数: 11

摘要

泊松-玻尔兹曼方程(PBE)是计算离子溶剂中蛋白质静电的一个重要的隐式溶剂连续介质模型。我们最近开发了一个PBE求解器库,称为SDPBS,它集成了有限元、有限差分、解分解、域分解和多网格方法。为了使科学社区更容易访问SDPBS,我们在本文中提出了一个SDPBS web服务器,允许客户端可视化和操作生物分子的分子结构,并以远程和用户友好的方式计算PBE解决方案。web服务器可在https://lsextrnprod.uwm.edu/electrostatics/上找到。
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SDPBS Web Server for Calculation of Electrostatics of Ionic Solvated Biomolecules
Abstract The Poisson-Boltzmann equation (PBE) is one important implicit solvent continuum model for calculating electrostatics of protein in ionic solvent. We recently developed a PBE solver library, called SDPBS, that incorporates the finite element, finite difference, solution decomposition, domain decomposition, and multigrid methods. To make SDPBS more accessible to the scientific community, we present an SDPBS web server in this paper that allows clients to visualize and manipulate the molecular structure of a biomolecule, and to calculate PBE solutions in a remote and user friendly fashion. The web server is available on the website https://lsextrnprod.uwm.edu/electrostatics/.
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来源期刊
Computational and Mathematical Biophysics
Computational and Mathematical Biophysics Mathematics-Mathematical Physics
CiteScore
2.50
自引率
0.00%
发文量
8
审稿时长
30 weeks
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