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Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation.
Maria M. Reif
Chris Oostenbrink
Published in:
J. Comput. Chem. (2014)
Keyphrases
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molecular dynamics
molecular dynamics simulations
high performance computing
scientific data
protein folding
fluid flow
databases
markov random field
graph cuts
high throughput
parallel computing