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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Detaylı Bibliyografya
Asıl Yazarlar: Arrar, Mehrnoosh, de Oliveira, Cesar Augusto F., Fajer, Mikolai, Sinko, William, McCammon, J. Andrew
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: American Chemical Society 2012
Online Erişim:https://ncbi.nlm.nih.gov/pmc/articles/PMC3541756/
https://ncbi.nlm.nih.gov/pubmed/23316122
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct300896h
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