Hi ,folks.
In 2003 amber force field (Duan et al) , during the fitting procedure, "charge of each amino acid was represented by a dipeptide fragment consisting of the amino acid residue and the terminal groups (Ace- and -Nme)". And charge of each atom in molecue (Ace- and -Nme) was fitted using RESP method .
What technique was used to guarantee total charge for each amino acid residue was 0 ,-1 or +1.
Many thanks .!!!
Changge Ji
2006-11-29
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Received on Wed Nov 29 2006 - 06:07:50 PST
