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The free energy landscape of small peptides as obtained from metadynamics with umbrella sampling corrections

There is considerable interest in developing methodologies for the accurate evaluation of free energies, especially in the context of biomolecular simulations. Here, we report on a reexamination of the recently developed metadynamics method, which is explicitly designed to probe “rare events” and ar...

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Main Authors: Babin, Volodymyr, Roland, Christopher, Darden, Thomas A., Sagui, Celeste
Format: Artigo
Jezik:Inglês
Izdano: 2006
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC2080830/
https://ncbi.nlm.nih.gov/pubmed/17144742
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2393236
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