JCAMD
2010
13 years 9 months ago
2010
Abstract A prospective study of aqueous solvation energies was done using the SM8 and Zap TK models for a variety of geometries. CM4M charges calculated with M06 and M06-2X were fo...
JCC
2006
13 years 11 months ago
2006
: Molecular dynamics studies have been performed on the zwitterionic form of the dipeptide glycine
JCC
2008
13 years 11 months ago
2008
: An efficient method for calculating the free energy of solvation of a (macro)molecule embedded in a continuum solvent is presented. It is based on the fully analytical evaluation...