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Prediction of hydration free energies for aliphatic and aromatic chloro derivatives using molecular dynamics simulations with the OPLS-AA force field.
Oliver Beckstein
Bogdan I. Iorga
Published in:
J. Comput. Aided Mol. Des. (2012)
Keyphrases
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force field
higher order
molecular dynamics simulations
active contours
active contour model
markov random field
deformable models
energy function
energy minimization
gradient vector flow
molecular dynamics
edge detection
graph cuts