Re: [ccp4bb] electrostatic potential and charged residues

2012-09-14 Thread James Stroud
You could do homology modeling of several homologs using http://protein.cribi.unipd.it/Homer/ . Then calculate the electrostatics of the homologs. Better though would be actual structures. How much identity do the homologues have? If they are so close that homology modeling works, then you may

Re: [ccp4bb] electrostatic potential and charged residues

2012-09-14 Thread Joel Sussman
14-Sep-2012 21:50 Rehovot Dear Qiang A good example of just such a case is acetylcholinesterase, where homologous proteins have very similar electrostatic motifs, with an very large electric dipole, ~1,700. see three representative papers on this, 1. Ripoll, D. R., Faerman, C. H., Axelsen, P. H.