Enhancing the accuracy, the efficiency and the scope of free energy simulations

被引：70

作者：

Rodinger, T ^{[1
]}

Pomès, R ^{[1
]}

机构：

[1] Hosp Sick Children, Toronto, ON M5G 1X8, Canada

来源：

CURRENT OPINION IN STRUCTURAL BIOLOGY | 2005年 / 15卷 / 02期

基金：

加拿大健康研究院; 加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1016/j.sbi.2005.03.001

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Many different methods exist for computing free energy changes from molecular simulations. Recent advances have led to improvements in the theoretical framework underlying these calculations, as well as in the accuracy and sampling efficiency of the algorithms. Novel methods combining the advantages afforded by various existing approaches offer promising strategies and open up new perspectives to help elucidate the physical basis of important biological processes.

引用

收藏

页码：164 / 170

页数：7

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