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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Bibliographic Details
Main Authors: Miao, Yinglong, Sinko, William, Pierce, Levi, Bucher, Denis, Walker, Ross C., McCammon, J. Andrew
Format: Artigo
Language:Inglês
Published: American Chemical Society 2014
Online Access: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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