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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Detaylı Bibliyografya
Asıl Yazarlar: Miao, Yinglong, Sinko, William, Pierce, Levi, Bucher, Denis, Walker, Ross C., McCammon, J. Andrew
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: American Chemical Society 2014
Online Erişim: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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