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)

A grid-based backbone correction to the ff12SB protein force field for implicit-solvent simulations

Por Perez, Alberto, MacCallum, Justin L., Brini, Emiliano, Simmerling, Carlos, Dill, Ken A.
Publicado no J Chem Theory Comput (2015)

Blind protein structure prediction using accelerated free-energy simulations

Por Perez, Alberto, Morrone, Joseph A., Brini, Emiliano, MacCallum, Justin L., Dill, Ken A.
Publicado no Sci Adv (2016)