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Self-Learning Adaptive Umbrella Sampling Method for the Determination of Free Energy Landscapes in Multiple Dimensions

The potential of mean force describing conformational changes of biomolecules is a central quantity that determines the function of biomolecular systems. Calculating an energy landscape of a process that depends on three or more reaction coordinates might require a lot of computational power, making...

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Detalhes bibliográficos
Main Authors: Wojtas-Niziurski, Wojciech, Meng, Yilin, Roux, Benoit, Bernèche, Simon
Formato: Artigo
Idioma:Inglês
Publicado em: 2013
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3694627/
https://ncbi.nlm.nih.gov/pubmed/23814508
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct300978b
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