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Charting molecular free-energy landscapes with an atlas of collective variables

Autor
Hashemian, B.; Millán, D.; Arroyo, M.
Tipus d'activitat
Article en revista
Revista
Journal of chemical physics
Data de publicació
2016-11-07
Volum
145
Número
17
Pàgina inicial
1
Pàgina final
33
DOI
https://doi.org/10.1063/1.4966262 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/98674 Obrir en finestra nova
URL
http://aip.scitation.org/doi/full/10.1063/1.4966262 Obrir en finestra nova
Resum
Collective variables (CVs) are a fundamental tool to understand molecular flexibility, to compute free energy landscapes, and to enhance sampling in molecular dynamics simulations. However, identifying suitable CVs is challenging, and is increasingly addressed with systematic data-driven manifold learning techniques. Here, we provide a flexible framework to model molecular systems in terms of a collection of locally valid and partially overlapping CVs: an atlas of CVs. The specific motivation fo...
Citació
Hashemian, B., Millán, D., Arroyo, M. Charting molecular free-energy landscapes with an atlas of collective variables. "Journal of chemical physics", 7 Novembre 2016, vol. 145, núm. 17, p. 1-33.
Grup de recerca
LACÀN - Mètodes Numèrics en Ciències Aplicades i Enginyeria

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