Evaluation of water displacement energetics in protein binding sites with grid cell theory

Gerogiokas, Georgios; Southey, Michelle; P. Mazanetz, Michael; Hefeitz, A.; J. Bodkin, Michael; Law, Richard; Michel, Julien

doi:10.1039/c4cp05572a

Public

Evaluation of water displacement energetics in protein binding sites with grid cell theory

Published in Physical Chemistry Chemical Physics • Jan 1, 2015

Authors:

Georgios Gerogiokas

Michelle Southey

Michael P. Mazanetz

Abstract

Excess free energies, enthalpies and entropies of water in protein binding sites were computed via classical simulations and Grid Cell Theory (GCT) analyses for three pairs of congeneric ligands in complex with the proteins scytalone dehydratase, p38α MAP kinase and EGFR kinase respectively. Compara...

Subject

Energetics

Displacement (psychology)

Grid

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