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

Author
Hashemian, B.; Millán, D.; Arroyo, M.
Type of activity
Journal article
Journal
Journal of chemical physics
Date of publication
2016-11-07
Volume
145
Number
17
First page
1
Last page
33
DOI
https://doi.org/10.1063/1.4966262 Open in new window
Repository
http://hdl.handle.net/2117/98674 Open in new window
URL
http://aip.scitation.org/doi/full/10.1063/1.4966262 Open in new window
Abstract
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...
Citation
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.
Group of research
LACÀN - Numerical Methods for Applied Sciences and Engineering

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