期刊
MOLECULAR PHYSICS
卷 118, 期 6, 页码 -出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2019.1644384
关键词
Molecular surface; polarisable continuum; implicit solvent
资金
- National Science Foundation, Division of Chemistry [CHE-0748448, CHE-1300603, CHE-1665322]
- Ohio Supercomputer Center [PAA0003 [100]]
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] .
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据