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

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, resulting in large...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of chemical theory and computation 2017-12, Vol.13 (12), p.6373-6381
Hauptverfasser:	Ross, Gregory A, Bruce Macdonald, Hannah E, Cave-Ayland, Christopher, Cabedo Martinez, Ana I, Essex, Jonathan W
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding Chemical potential Computer simulation Exchanging Molecular chains Proteins
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!