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(英文)

• 作 者: 湛昌国
• 机 构: Department of Pharmaceutical Sciences,College of Pharmacy,University of Kentucky,
• 出 处: 物理化学学报
• 发表日期: 2011年01期
• 关键词: 连续介质模型 全极化 solute 第一原理 representative truly biochemical Polarization 电子结构 brief

This is a brief review of some recent progress in the development and application of first-principles 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.

This is a brief review of some recent progress in the development and application of first-principles 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. 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. Home perspective of the future of the FPCM-based first-principles electronic structure approaches is also given.