物理化学学报 >> 2011, Vol. 27 >> Issue (01): 1-10.doi: 10.3866/PKU.WHXB20110101

特邀综述 上一篇    下一篇

基于全极化连续介质模型计算溶液分子的第一原理电子结构理论方法的发展和应用

湛昌国   

  1. Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, 789 South Limestone Street, Lexington, Kentucky 40536, USA
  • 收稿日期:2010-09-16 修回日期:2010-10-22 发布日期:2010-12-31
  • 通讯作者: ZHAN Chang-Guo E-mail:zhan@uky.edu
  • 基金资助:

    The project was supported by the National Institutes of Health (grantsR01DA013930,R01DA025100,R01DA021416, andRC1MH088480), Alzheimer′ s Drug Discovery Foundation (ADDA) and Institute for the Study ofAging (ISOA), USA.

Development and Application of First-Principles Electronic Structure Approach for Molecules in Solution Based on Fully Polarizable Continuum Model

ZHAN Chang-Guo   

  1. Department of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, 789 South Limestone Street, Lexington, Kentucky 40536, USA
  • Received:2010-09-16 Revised:2010-10-22 Published:2010-12-31
  • Contact: ZHAN Chang-Guo E-mail:zhan@uky.edu
  • Supported by:

    The project was supported by the National Institutes of Health (grantsR01DA013930,R01DA025100,R01DA021416, andRC1MH088480), Alzheimer′ s Drug Discovery Foundation (ADDA) and Institute for the Study ofAging (ISOA), USA.

摘要:

This is a brief review of some recent progress in the development and application of firstprinciples electronic structure approaches for molecules in solution. In particular, it accounts for the background, theoretical features, and representative applications of a recently developed, truly accurate continuum solvation model which is known as Surface and Volume Polarization for Electrostatics (SVPE) or Fully Polarizable Continuum Model (FPCM) in literature. The FPCM-based first-principles electronic structure approaches have been widely employed to study a variety of chemical and biochemical problems and serve as an integrated part of various computational protocols for rational drug design. Some perspective of the future of the FPCM-based first-principles electronic structure approaches is also given.

关键词: Solvation, Solvent effect, Electronic structure theory, Continuum model

Abstract:

This is a brief review of some recent progress in the development and application of firstprinciples electronic structure approaches for molecules in solution. In particular, it accounts for the background, theoretical features, and representative applications of a recently developed, truly accurate continuum solvation model which is known as Surface and Volume Polarization for Electrostatics (SVPE) or Fully Polarizable Continuum Model (FPCM) in literature. The FPCM-based first-principles electronic structure approaches have been widely employed to study a variety of chemical and biochemical problems and serve as an integrated part of various computational protocols for rational drug design. Some perspective of the future of the FPCM-based first-principles electronic structure approaches is also given.

Key words: Solvation, Solvent effect, Electronic structure theory, Continuum model