JCAMD
2010
12 years 12 months ago
2010
Docking of small molecule compounds into the binding site of a receptor and estimating the binding affinity of the complex is an important part of the structurebased drug design pr...
JCAMD
2010
13 years 3 months ago
2010
When we build a predictive model of a drug property we rigorously assess its predictive accuracy, but we are rarely able to address the most important question, “How useful will...
JCAMD
2010
13 years 3 months ago
2010
JCAMD
2010
13 years 3 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...
JCAMD
2010
13 years 3 months ago
2010
An account is given of our contributions to the SAMPL2 challenge for vacuum-water transfer energies. These contributions include different charge sets and radii used with Poissonâ€...