An analytical derivation of the locally enhanced sampling approximation
文献类型：期刊论文
| 作者 | Zheng, WM ; Zheng, Q; Zheng, WM , ACAD SINICA,INST THEORET PHYS,POB 2735,BEIJING 100080,PEOPLES R CHINA.
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| 刊名 | JOURNAL OF CHEMICAL PHYSICS
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| 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 |
| ISSN号 | 0021-9606 |
| 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. |
| 学科主题 | Physics |
| URL标识 | 查看原文 |
| 公开日期 | 2012-08-29 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/12525]  |
| 专题 | 理论物理研究所_理论物理所1978-2010年知识产出 |
| 通讯作者 | Zheng, WM , ACAD SINICA,INST THEORET PHYS,POB 2735,BEIJING 100080,PEOPLES R CHINA. |
| 推荐引用方式 GB/T 7714 | Zheng, WM,Zheng, Q,Zheng, WM , ACAD SINICA,INST THEORET PHYS,POB 2735,BEIJING 100080,PEOPLES R CHINA.. An analytical derivation of the locally enhanced sampling approximation[J]. JOURNAL OF CHEMICAL PHYSICS,1997,106(3):1191-1194. |
| APA | Zheng, WM,Zheng, Q,&Zheng, WM , ACAD SINICA,INST THEORET PHYS,POB 2735,BEIJING 100080,PEOPLES R CHINA..(1997).An analytical derivation of the locally enhanced sampling approximation.JOURNAL OF CHEMICAL PHYSICS,106(3),1191-1194. |
| MLA | Zheng, WM,et al."An analytical derivation of the locally enhanced sampling approximation".JOURNAL OF CHEMICAL PHYSICS 106.3(1997):1191-1194. |
入库方式： OAI收割
来源：理论物理研究所
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