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题名: An analytical derivation of the locally enhanced sampling approximation
作者: Zheng, WM ;  Zheng, Q
刊名: JOURNAL OF CHEMICAL PHYSICS
出版日期: 1997
卷号: 106, 期号:3, 页码:1191-1194
关键词: TIME-DEPENDENT HARTREE ;  LIGAND DIFFUSION ;  MEAN-FIELD ;  MOLECULAR-DYNAMICS ;  SIDE-CHAINS ;  PROTEIN ;  LEGHEMOGLOBIN ;  MYOGLOBIN ;  RECOMBINATION ;  CONFORMATIONS
学科分类: Physics
通讯作者: Zheng, WM , ACAD SINICA,INST THEORET PHYS,POB 2735,BEIJING 100080,PEOPLES R CHINA.
部门归属: SCIOS NOVA INC,SUNNYVALE,CA 94086
英文摘要: The locally enhanced sampling (LES) approximation used in molecular modeling is analytically derived for a simple quadratic energy function. Starting With multiple copies of full protein-ligand complexes the thermodynamic probability distribution is reduced to that of a complex with a single protein and multiple ligands. The reduction of the protein phase space and the Hamiltonian obtained from the reduction suggest a new LES formalism, whose definition and interpretation are closely related to, but different from the traditional ones. One characteristic of the new formalism is that it is free from the inherent temperature disparity of the traditional LES. The error involved in the LES approximation is identified as the truncation of an induced inter-ligand interaction in the reduced Hamiltonian. This truncated term contains important information on the correlation between the protein intra-molecular and the protein-ligand inter-molecular interactions. These results may provide insight and guidance for interpreting and improving the LES simulations. (C) 1997 American Institute of Physics.
收录类别: SCI
原文出处: 查看原文
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/12525
Appears in Collections:理论物理所1978-2010年知识产出_期刊论文

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Recommended Citation:
Zheng, WM,Zheng, Q. An analytical derivation of the locally enhanced sampling approximation[J]. JOURNAL OF CHEMICAL PHYSICS,1997,106(3):1191-1194.
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