News Help Institutional access
Back to results
Bibliographic record · Consultation and access
Artículo

Escaping free-energy minima

Alessandro Laio; Michele Parrinello · Proceedings of the National Academy of Sciences · 2002

Resource page
Quick overview. Review the resource’s basic details, then access the content using the main button. This page shows only the information needed to identify, cite, and open the work.
Author / responsible party
Alessandro Laio; Michele Parrinello
Publisher
Proceedings of the National Academy of Sciences
Year
2002
Language
English

Resource access

Open the content from the main option or choose another available source.

OpenAlex OpenAlex Works
Entrar por OpenAlex
Main access

Resource page

Resource reference page. Full text availability has not been automatically confirmed.
Open resource

Summary

Descripción general del contenido del recurso.

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.

How to cite

Elegí el formato que necesitás y copiá la referencia al portapapeles.

APA 7

Laio, A. & Parrinello, M. (2002). Escaping free-energy minima. https://doi.org/10.1073/pnas.202427399

MLA

Laio, Alessandro, and Michele Parrinello. "Escaping free-energy minima." 2002. https://doi.org/10.1073/pnas.202427399.

Chicago

Laio, Alessandro and Michele Parrinello. 2002. "Escaping free-energy minima.". https://doi.org/10.1073/pnas.202427399.

Harvard

Laio, A. and Parrinello, M. 2002, Escaping free-energy minima, Proceedings of the National Academy of Sciences, available at: https://doi.org/10.1073/pnas.202427399 [Accessed 6 Aug. 2026].

Share and print

Save the record, copy its permanent link, or print it as a PDF.

Export reference

You can export the record in common formats for use in a reference manager.

RIS BibTeX

Resource details

Bibliographic information to help confirm that this is the correct material.

Title
Escaping free-energy minima
Author / contributors
Alessandro Laio; Michele Parrinello
Publisher
Proceedings of the National Academy of Sciences
Publication year
2002
Language
English

Subjects

Explore related resources through these subjects.

Maxima and minima; Potential energy; Statistical physics; Biological system; Dissociation (chemistry); Computer science; Computational chemistry; Physics; Classical mechanics; Chemistry; Mathematics; Mathematical analysis
Copied