Replica-Exchange and Standard State Binding Free Energies with Grand Canonical Monte Carlo

[Image: see text] The ability of grand canonical Monte Carlo (GCMC) to create and annihilate molecules in a given region greatly aids the identification of water sites and water binding free energies in protein cavities. However, acceptance rates without the application of biased moves can be low, r...

Descripción completa

Detalles Bibliográficos
Autores principales: Ross, Gregory A., Bruce Macdonald, Hannah E., Cave-Ayland, Christopher, Cabedo Martinez, Ana I., Essex, Jonathan W.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2017
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5729546/
https://www.ncbi.nlm.nih.gov/pubmed/29091438
http://dx.doi.org/10.1021/acs.jctc.7b00738

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5729546/
https://www.ncbi.nlm.nih.gov/pubmed/29091438
http://dx.doi.org/10.1021/acs.jctc.7b00738

Ejemplares similares