Adaptive Partitioning QM/MM for Molecular Dynamics Simulations: 6. Proton Transport through a Biological Channel

Adaptive quantum-mechanics/molecular-mechanics (QM/MM) dynamics simulations feature on-the-fly reclassification of atoms as QM or MM continuously and smoothly as trajectories are propagated. This allows one to use small, mobile QM subsystems, the contents of which are dynamically updated as needed....

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of chemical theory and computation 2019-02, Vol.15 (2), p.892-905
Hauptverfasser:	Duster, Adam W, Garza, Christina M, Aydintug, Baris O, Negussie, Mikias B, Lin, Hai
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding sites Chloride ions Computer simulation E coli Ion channels Mechanics (physics) Migration Molecular dynamics Pictures Proteins Simulation Subsystems Trajectories Water chemistry
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!