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Charges on the protein?

Arthur Wang arthur at ipc.pku.edu.cn
Fri Jan 19 21:11:00 EST 1996

Dear Netters,

It is well known that the electrostatic interactions is one of the most
important features in ligand-receptor binding. To calculate it, partial
charges of both the ligand and the receptor (usually a protein molecule)
are needed to be integrated into the Coulomb formula. If the ligand is a
small, common organic molecule, relatively reliable values could be
obtained by using semi-empirical algorithm. But the charges on the protein
remain as a stumbling block. At present, many people use residue charge
templates, which are derived from the quantum mechanical results of three
peptides.  The drawback of doing so is obvious. 

So my question is, is there any better way to get the partial charges on 
the protein? Any experience? Any ideas? Pointers to any literature are 
also appreciated.

Best Wishes,


_/   Arthur Wang                     Doctoral Candidate   _/
_/   Molecular Design Lab                                 _/
_/   Institute of Physical Chemistry, Peking University   _/
_/   Beijing 100871, P.R.China                            _/
_/                                                        _/ 
_/   E-mail: arthur at ipc.pku.edu.cn                        _/
_/   Tel: 86-10-2501490    Fax: 86-10-2501725             _/
_/   WWW: http://www.ipc.pku.edu.cn/arthur/home.htm       _/

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