Efficient implementation of constant pH molecular dynamics on modern graphics processors

The treatment of pH sensitive ionization states for titratable residues in proteins is often omitted from molecular dynamics (MD) simulations. While static charge models can answer many questions regarding protein conformational equilibrium and protein–ligand interactions, pH‐sensitive phenomena suc...

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Veröffentlicht in:	Journal of computational chemistry 2016-09, Vol.37 (24), p.2171-2180
Hauptverfasser:	Arthur, Evan J., Brooks III, Charles L.
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms compute unified device architecture implicit solvation Ligands parallelization Proteins Simulation solvation solvent model Solvents
Online-Zugang:	Volltext
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