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...

Полное описание

Сохранить в:
Библиографические подробности
Главные авторы: Miao, Yinglong, Sinko, William, Pierce, Levi, Bucher, Denis, Walker, Ross C., McCammon, J. Andrew
Формат: Artigo
Язык:Inglês
Опубликовано: American Chemical Society 2014
Online-ссылка: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
Метки: Добавить метку
Нет меток, Требуется 1-ая метка записи!

Схожие документы