Constant pH molecular dynamics of proteins in explicit solvent with proton tautomerism

ABSTRACT pH is a ubiquitous regulator of biological activity, including protein‐folding, protein‐protein interactions, and enzymatic activity. Existing constant pH molecular dynamics (CPHMD) models that were developed to address questions related to the pH‐dependent properties of proteins are largel...

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Veröffentlicht in:	Proteins, structure, function, and bioinformatics structure, function, and bioinformatics, 2014-07, Vol.82 (7), p.1319-1331
Hauptverfasser:	Goh, Garrett B., Hulbert, Benjamin S., Zhou, Huiqing, Brooks III, Charles L.
Format:	Artikel
Sprache:	eng
Schlagworte:	CPHMD explicit solvent Hydrogen-Ion Concentration Isomerism molecular dynamics Molecular Dynamics Simulation pKa values protein dynamics protein electrostatics Protein folding Proteins - chemistry Proteins - metabolism Solvents Static Electricity λ-dynamics
Online-Zugang:	Volltext
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