PyGBe-LSPR: Python and GPU Boundary-integral solver for electrostatics
PyGBe-LSPR: Python and GPU Boundary-integral solver for electrostatics
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PyGBe-LSPR：静电学的 Python 和 GPU 边界积分求解器
DOI：
10.21105/joss.00306
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发表时间：
2017
期刊：
影响因子：
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通讯作者：
L. Barba
中科院分区：
文献类型：
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作者：
N. Clementi;G. Forsyth;C. D. Cooper;L. Barba
PyGBe是一个Python库，用于生物分子静电学和纳米粒子等离子体。上一个代码版本，在Christopher D.库珀等人（2016）使用边界积分法求解浸入离子溶剂中的生物分子的泊松-玻尔兹曼方程。它计算溶剂化能，这是将生物分子从真空移动到溶解状态所花费的自由能。该量用于评估结合亲和力、蛋白质-表面相互作用（Christopher D库珀、Clementi和Barba（2015））以及该规模的其他机制。
PyGBe—pronounced pigbē—is a Python library for applications in biomolecular electrostatics and nanoparticle plasmonics. The previous code release, reported in Christopher D. Cooper et al. (2016), solves the Poisson-Boltzmann equation for biomolecules immersed in an ionic solvent, using the boundary integral method. It computes the solvation energy, which is the free energy spent in moving a biomolecule from vacuum to its dissolved state. This quantity is used for assessing binding affinity, protein-surface interactions (Christopher D Cooper, Clementi, and Barba (2015)), and other mechanisms at this scale.