JCAMD
2010
13 years 6 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 10 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 10 months ago
2010
JCAMD
2010
13 years 10 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 10 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€...