Recent Advances in Free Energy Calculations with a Combination of   Molecular Mechanics and Continuum Models

doi:10.2174/157340906778226454

CORC > 北京大学 > 化学与分子工程学院

	Recent Advances in Free Energy Calculations with a Combination of Molecular Mechanics and Continuum Models
	Wang, Junmei ; Hou, Tingjun ; Xu, Xiaojie
刊名	current computer aided drug design
	2006
关键词	Molecular mechanics continuum solvation model MM-PBSA MM-GBSA free energy binding free energy
DOI	10.2174/157340906778226454
英文摘要	Recently, the combination of state-of-the-art molecular mechanical force fields with continuum solvation models enables us to make relatively accurate predictions of both structures and free energies for macromolecules from molecular dynamics trajectories. The first part of this review is focused on the history and basic theory of free energy calculations based on physically effective energy functions. The second part illustrates the applications of free energy calculations on many biological systems, including proteins, DNA, RNA, protein-ligand, protein-protein, protein-nucleic acid complexes, etc. Finally, the prospective and possible strategies to improve the techniques of MM-PBSA and MM-GBSA is discussed.; Chemistry, Medicinal; Computer Science, Interdisciplinary Applications; SCI(E); 80; ARTICLE; 3; 287-306; 2
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/313286]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Wang, Junmei,Hou, Tingjun,Xu, Xiaojie. Recent Advances in Free Energy Calculations with a Combination of Molecular Mechanics and Continuum Models[J]. current computer aided drug design,2006.
APA	Wang, Junmei,Hou, Tingjun,&Xu, Xiaojie.(2006).Recent Advances in Free Energy Calculations with a Combination of Molecular Mechanics and Continuum Models.current computer aided drug design.
MLA	Wang, Junmei,et al."Recent Advances in Free Energy Calculations with a Combination of Molecular Mechanics and Continuum Models".current computer aided drug design (2006).