DOI: 10.1073/pnas.202427399. Escaping free-energy minima

10.1073/pnas.202427399

Crossref journal-article

Proceedings of the National Academy of Sciences

Proceedings of the National Academy of Sciences (341)

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.

Bibliography

Laio, A., & Parrinello, M. (2002). Escaping free-energy minima. Proceedings of the National Academy of Sciences, 99(20), 12562â12566.

Authors 2

Alessandro Laio (first)
Michele Parrinello (additional)

References 25 Referenced 4,871

10.1016/S0009-2614(89)87314-2
Huber T., Torda, A. E. & van Gunsteren, W. F. (1994) J. Comput.8,695-708. / J. Comput. by Huber T. (1994)
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Kevrekidis I. G. Theodoropoulos C. & Gear C. W. (2002) Comput. Chem. Eng. in press.
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Allen M. P. & Tieldslay D. J. (1987) Computer Simulations of Liquids (Clarendon Oxford).
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Dates

Type	When
Created	22 years, 10 months ago (Oct. 1, 2002, 12:58 p.m.)
Deposited	3 years, 4 months ago (April 13, 2022, 6:39 a.m.)
Indexed	5 hours, 5 minutes ago (Aug. 24, 2025, 4:50 a.m.)
Issued	22 years, 11 months ago (Sept. 23, 2002)
Published	22 years, 11 months ago (Sept. 23, 2002)
Published Online	22 years, 11 months ago (Sept. 23, 2002)
Published Print	22 years, 10 months ago (Oct. 1, 2002)

Funders 0

None

BibTeX

@article{Laio_2002, title={Escaping free-energy minima}, volume={99}, ISSN={1091-6490}, url={http://dx.doi.org/10.1073/pnas.202427399}, DOI={10.1073/pnas.202427399}, number={20}, journal={Proceedings of the National Academy of Sciences}, publisher={Proceedings of the National Academy of Sciences}, author={Laio, Alessandro and Parrinello, Michele}, year={2002}, month=sep, pages={12562–12566} }

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