Use of Enveloping Distribution Sampling to Evaluate Important Characteristics of Biomolecular Force Fields
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- 作者：Wei Huang ; Zhixiong Lin ; Wilfred F. van Gunsteren
- 刊名：Journal of Physical Chemistry B
- 出版年：2014
- 出版时间：June 19, 2014
- 年：2014
- 卷：118
- 期：24
- 页码：6424-6430
- 全文大小：408K
- 年卷期：v.118,no.24(June 19, 2014)
- ISSN：1520-5207
文摘
The predictive power of biomolecular simulation critically depends on the quality of the force field or molecular model used and on the extent of conformational sampling that can be achieved. Both issues are addressed. First, it is shown that widely used force fields for simulation of proteins in aqueous solution appear to have rather different propensities to stabilize or destabilize 伪-, 蟺-, and 310- helical structures, which is an important feature of a biomolecular force field due to the omni-presence of such secondary structure in proteins. Second, the relative stability of secondary structure elements in proteins can only be computationally determined through so-called free-energy calculations, the accuracy of which critically depends on the extent of configurational sampling. It is shown that the method of enveloping distribution sampling is a very efficient method to extensively sample different parts of configurational space.