[Chimera-users] applying charges calculated by DFT to ligands in protein models
afm at uky.edu
Mon Sep 21 13:35:40 PDT 2015
Dear Sir or Madam,
Our protein has a bound FMN and the various tools accessible via Chimera are not able to apply charges to the atoms in FMN. However I have NBO charges for all the atoms from DFT calculations. Is there a way I can provide these to the FMN in my pdb file or in my Chimera session in order to then display a Coulomb electrostatic potential for the protein + FMN? My charges are not simply +1 or -1, but fractional charges for each atom. Can Chimera accommodate this ? If not, no problem, I will still benefit greatly even if all I can do is add -1 to the one atom at which most of the excess electron density is concentrated.
Professor of Chemistry
Director, Magnetic Resonance Centre
University of Kentucky
Dept. Chemistry, 505 Rose Street
Lexington KY 40506-0055
“You never change things by fighting the existing reality. To change something, build a new model that makes the existing model obsolete.” Buckminster Fuller
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