Evaluation of Water Displacement Energetics in Protein Binding Sites with Grid Cell Theory

Autor: G, Gerogiokas, M W Y, Southey, M P, Mazanetz, A, Heifetz, A, Hefeitz, M, Bodkin, R J, Law, J, Michel

Publikováno v: Gerogiokas, G, Southey, M W Y, Mazanetz, M P, Heifetz, A, Bodkin, M, Law, R & Michel, J 2015, ' Evaluation of Water Displacement Energetics in Protein Binding Sites with Grid Cell Theory ', Physical Chemistry Chemical Physics . https://doi.org/10.1039/C4CP05572A

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, p38

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https://hdl.handle.net/20.500.11820/7be965de-c7c1-4531-8c5e-858f8917f391