Escaping free-energy minima

被引：4410

作者：

Laio, A

Parrinello, M

机构：

[1] Ctr Svizzero Calcolo Sci, CH-6928 Manno, Switzerland

[2] Swiss Fed Inst Technol, Honggerberg HCI, Dept Chem, CH-8093 Zurich, Switzerland

来源：

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | 2002年 / 99卷 / 20期

关键词：

D O I：

10.1073/pnas.202427399

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

We introduce a powerful method for exploring the properties of the multidimensional free energy surfaces (FESs) of complex many-body systems by means of coarse-grained non-Markovian dynamics in the space defined by a few collective coordinates. A characteristic feature of these dynamics is the presence of a history-dependent potential term that, in time, fills the minima in the FES, allowing the efficient exploration and accurate determination of the FES as a function of the collective coordinates. We demonstrate the usefulness of this approach in the case of the dissociation of a NaCl molecule in water and in the study of the conformational changes of a dialanine in solution.

引用

收藏

页码：12562 / 12566

页数：5

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