Binding Energy Distribution Analysis Method (BEDAM): Hamiltonian replica exchange with torsional flattening for binding mode prediction and binding free energy estimation

Molecular dynamics modeling of complex biological systems is limited by finite simulation time. The simulations are often trapped close to local energy minima separated by high energy barriers. Here, we introduce Hamiltonian replica exchange (H-REMD) with torsional flattening in the Binding Energy D...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:J Chem Theory Comput
Hauptverfasser: Mentes, Ahmet, Deng, Nan-Jie, Vijayan, R. S. K., Xia, Junchao, Gallicchio, Emilio, Levy, Ronald M.
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2016
Schlagworte:
Article
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC4862910/
https://ncbi.nlm.nih.gov/pubmed/27070865
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b00134
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!

Ähnliche Einträge