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...

Descripción completa

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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4095935/
https://www.ncbi.nlm.nih.gov/pubmed/25061441
http://dx.doi.org/10.1021/ct500090q

Ejemplares similares