Assessment of Hydration Thermodynamics at Protein Interfaces with Grid Cell Theory

Molecular dynamics simulations have been analyzed with the Grid Cell Theory (GCT) method to spatially resolve the binding enthalpies and entropies of water molecules at the interface of 17 structurally diverse proteins. Correlations between computed energetics and structural descriptors have been so...

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Veröffentlicht in:	The journal of physical chemistry. B 2016-10, Vol.120 (40), p.10442-10452
Hauptverfasser:	Gerogiokas, Georgios, Southey, Michelle W. Y, Mazanetz, Michael P, Heifetz, Alexander, Bodkin, Michael, Law, Richard J, Henchman, Richard H, Michel, J
Format:	Artikel
Sprache:	eng
Schlagworte:	Amino Acids - chemistry Binding Sites Ligands Molecular Dynamics Simulation Protein Structure, Tertiary Proteins - chemistry Proteins - metabolism Static Electricity Thermodynamics Water - chemistry
Online-Zugang:	Volltext
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