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Effect of atomic charge, solvation, entropy, and ligand protonation state on MM-PB(GB)SA binding energies of HIV protease.
Daniel P. Oehme
Robert T. C. Brownlee
David J. D. Wilson
Published in:
J. Comput. Chem. (2012)
Keyphrases
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hiv protease
simulated annealing
genetic algorithm
decision trees
distributed systems
graph cuts