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Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.
Ian M. Kenney
Oliver Beckstein
Bogdan I. Iorga
Published in:
J. Comput. Aided Mol. Des. (2016)
Keyphrases
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force field
water distribution
molecular dynamics simulations
molecular dynamics
deformable models
active contour model
active contours
gradient vector flow
fluid flow
water supply
water level
vector field
database systems
model selection
object boundaries
control algorithm