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w-REXAMD: A Hamiltonian Replica Exchange Approach to Improve Free Energy Calculations for Systems with Kinetically Trapped Conformations

[Image: see text] Free energy governs the equilibrium extent of many biological processes. High barriers separating free energy minima often limit the sampling in molecular dynamics (MD) simulations, leading to inaccurate free energies. Here, we demonstrate enhanced sampling and improved free energy...

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Detalles Bibliográficos
Autores principales:	Arrar, Mehrnoosh, de Oliveira, Cesar Augusto F., Fajer, Mikolai, Sinko, William, McCammon, J. Andrew
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2012
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3541756/ https://www.ncbi.nlm.nih.gov/pubmed/23316122 http://dx.doi.org/10.1021/ct300896h

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