Predicting water-to-cyclohexane partitioning of the SAMPL5 molecules using dielectric balancing of force fields

Por Paranahewage, S. Shanaka, Gierhart, Cassidy S., Fennell, Christopher J.
Publicado no J Comput Aided Mol Des (2016)

Adapting the semi-explicit assembly solvation model for estimating water-cyclohexane partitioning with the SAMPL5 molecules

Por Brini, Emiliano, Paranahewage, S. Shanaka, Fennell, Christopher J., Dill, Ken A.
Publicado no J Comput Aided Mol Des (2016)