Electrostatic potential derived charges
[[ CCL1.TXT : 4186 in CCL1.TXT ]]
Dear colleagues,
I am currently looking for references dealing with
STO-3G electrostatic potential derived (EPD) charges
computed for drug-like molecules or for fragments found
in drug-like molecules. The rationale for STO-3G EPD
charges is as follows : they are to be used in
AMBER 4.0.1 computations, as available through TRIPOS
Force Field Engine. I will post a summary of the replies.
Thanks in advance,
Bernard Pirard, PhD
Computational Chemistry Group
ZENECA AGROCHEMICALS
Jealott's Hill Research Station
Bracknell Berks RG42 6EY
UK