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.
%0 Journal Article
%1 Laio2002EscapingFEMinima
%A Laio, Alessandro
%A Parrinello, Michele
%D 2002
%J Proceedings of the National Academy of Sciences
%K enhanced-sampling free-energy-surface molecular-dynamics
%N 20
%P 12562-12566
%R 10.1073/pnas.202427399
%T Escaping free-energy minima
%U http://www.pnas.org/content/99/20/12562.abstract
%V 99
%X 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.
@article{Laio2002EscapingFEMinima,
abstract = {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.},
added-at = {2017-02-15T23:49:46.000+0100},
author = {Laio, Alessandro and Parrinello, Michele},
biburl = {https://www.bibsonomy.org/bibtex/23975e8fbde830b94cf2cbdc35d05bbb7/salotz},
description = {Escaping free-energy minima},
doi = {10.1073/pnas.202427399},
eprint = {http://www.pnas.org/content/99/20/12562.full.pdf},
interhash = {bf7cf4b1c151ea9fc419a5774c8ffde0},
intrahash = {3975e8fbde830b94cf2cbdc35d05bbb7},
journal = {Proceedings of the National Academy of Sciences},
keywords = {enhanced-sampling free-energy-surface molecular-dynamics},
number = 20,
pages = {12562-12566},
timestamp = {2017-02-15T23:49:46.000+0100},
title = {Escaping free-energy minima},
url = {http://www.pnas.org/content/99/20/12562.abstract},
volume = 99,
year = 2002
}