Ensemble-Biased Metadynamics: A Molecular Simulation Method to Sample Experimental Distributions

We introduce an enhanced-sampling method for molecular dynamics (MD) simulations referred to as ensemble-biased metadynamics (EBMetaD). The method biases a conventional MD simulation to sample a molecular ensemble that is consistent with one or more probability distributions known a priori, e.g., ex...

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Bibliografiske detaljer
Udgivet i:Biophys J
Main Authors: Marinelli, Fabrizio, Faraldo-Gómez, José D.
Format: Artigo
Sprog:Inglês
Udgivet: The Biophysical Society 2015
Fag:
Biophysical Letter
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4472218/
https://ncbi.nlm.nih.gov/pubmed/26083917
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2015.05.024
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