Intrinsically smooth discretisation of Connolly's solvent-excluded molecular surface
Intrinsically smooth discretisation of Connolly's solvent-excluded molecular surface
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DOI：
10.1080/00268976.2019.1644384
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发表时间：
2019-07-20
影响因子：
1.7
通讯作者：
You, Zhi-Qiang
中科院分区：
文献类型：
--
作者：
Lange, Adrian W.;Herbert, John M.;You, Zhi-Qiang
开关/高斯（SWIG）算法本质上光滑离散的货车德瓦耳斯腔表面，用于隐式溶剂化建模，在这里扩展到的情况下的溶剂排除表面（SES），也被称为康诺利表面或有时的分子表面。结合一个极化连续模型（PCM），SES-SWIG离散化提供连续的静电，相对于核坐标变化顺利，与溶剂化能量，是分析微分相对于这些坐标。如果SES是所需的空腔结构，那么PCM + SES-SWIG方法是一种有效的边界元替代三维泊松方程的有限差分解。这里介绍的算法允许SES被构造和离散化快速，方便，其解析可微的形式铺平了道路推导的解析梯度。[图形]。
The switching/Gaussia (SWIG) algorithm for intrinsically smooth discretisation of the van der Waals cavity surface, for use in implicit solvation modelling, is extended here to the case of the solvent-excluded surface (SES), also known as the Connolly surface or sometimes the molecular surface. In conjunction with a polarisable continuum model (PCM), SES-SWIG discretisation affords continuum electrostatics that vary smoothly with respect to the nuclear coordinates, with a solvation energy that is analytically differentiable with respect to those coordinates. If the SES is the desired cavity construction, then the PCM + SES-SWIG method represents an efficient, boundary-element alternative to three-dimensional, finite-difference solution of Poisson's equation. The algorithm introduced here allows the SES to be constructed and discretised quickly and easily, and its analytically differentiable form paves the way for derivation of analytic gradients.[GRAPHICS].