Coupling the Level-Set Method with Molecular Mechanics for Variational Implicit Solvation of Nonpolar Molecules.
Cheng LT, Xie Y, Dzubiella J, McCammon JA, Che J, Li B.
Cheng LT, et al. Among authors: dzubiella j.
J Chem Theory Comput. 2009 Feb 10;5(2):257-266. doi: 10.1021/ct800297d.
J Chem Theory Comput. 2009.
PMID: 20150952
Free PMC article.
Our approach extends the original variational implicit-solvent model of Dzubiella, Swanson, and McCammon [Phys. Rev. Lett. 2006, 96, 087802 and J. Chem. Phys. 2006, 124, 084905] to include the solute molecular mechanics. ...
Our approach extends the original variational implicit-solvent model of Dzubiella, Swanson, and McCammon [Phys. Rev. Lett. 2006, 96, …