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Coupled semiempirical quantum mechanics and molecular mechanics (QM/MM) calculations on the aqueous solvation free energies of ionized molecules.
Peter L. Cummins
Jill E. Gready
Published in:
J. Comput. Chem. (1999)
Keyphrases
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quantum mechanics
molecular structure
molecular structures
molecular interactions
chemical reactions
virtual screening
ligand docking
particle swarm optimisation
human decision making
quantum probability
decision theory
quantum computing
graph cuts
markov random field
drug discovery