...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Smooth Solvation Potential Based on the Conductor-Like Screening Model
【24h】

A Smooth Solvation Potential Based on the Conductor-Like Screening Model

机译：基于导体样筛选模型的光滑溶剂化势

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The development of a smooth solvation potential from which analytic derivatives can be derived is important for molecular applications that require geometry optimization and conformational sampling. Derivatives in conventional boundary element solvation methods are typically treated approximately, and contain singularities that arise from discontinuitites in the potential. We present a simple smooth solvation potential that is based on the conductor-like screening model proposed by Klamt and Schuurmann (Klamt, A.; Schuurmann, G. J. Chem. Soc., Perkin, Trans. 2, 1993, 799). The model uses a simple solvent accessible surface with an atomic sphere discretization based on high-order angular quadrature schemes for spherical harmonics. Surface elements are modeled by spherical Gaussian functions with exponents calibrated to obtain the exact Born ion energy and uniform surface charge density and to avoid Coulomb singularities present in conventional point-charge surface element models. The set of linear equations are modified to produce a rigorously smooth solvation potential by allowing the effect of new surface elements to be turned on or off over a finite switching region around each atom. Numerical tests of the method are provided, in addition to discussions of rotational variance, generalization to arbitrary internal dielectric, use of constraints, and extension to a smooth surface area model.
机译：对于需要几何优化和构象采样的分子应用，重要的是要开发出可以衍生出分析衍生物的平滑溶剂化潜力。传统的边界元素溶剂化方法中的衍生物通常经过近似处理，并且包含由电势中的不连续晶产生的奇异性。我们提出了一种简单的光滑溶剂化潜力，该潜力基于由Klamt和Schuurmann提出的类似导体的筛选模型（Klamt，A.; Schuurmann，G. J. Chem。Soc。，Perkin，Trans。2，1993，799）。该模型使用一个简单的溶剂可及表面，该表面具有基于球谐函数的高阶角正交方案的原子球离散化。通过球面高斯函数对表面元素进行建模，并对其指数进行校准，以获得确切的Born离子能量和均匀的表面电荷密度，并避免传统点电荷表面元素模型中出现的库仑奇异性。通过允许在每个原子周围的有限切换区域上打开或关闭新的表面元素的作用，可以修改这组线性方程以产生严格平滑的溶剂化电位。除了讨论旋转方差，推广到任意内部电介质，使用约束条件以及扩展到平滑表面积模型之外，还提供了该方法的数值测试。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号