Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation

[Image: see text] Accelerated molecular dynamics (aMD) simulations greatly improve the efficiency of conventional molecular dynamics (cMD) for sampling biomolecular conformations, but they require proper reweighting for free energy calculation. In this work, we systematically compare the accuracy of...

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Autores principales: Miao, Yinglong, Sinko, William, Pierce, Levi, Bucher, Denis, Walker, Ross C., McCammon, J. Andrew
Formato: Artigo
Lenguaje:Inglês
Publicado: American Chemical Society 2014
Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC4095935/
https://ncbi.nlm.nih.gov/pubmed/25061441
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct500090q
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