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-----BEGIN PGP SIGNED MESSAGE----- Hash: SHA1 Hi Greg, You can use pdb2pqr/propKa (http://pdb2pqr.sourceforge.net/) to generate a coordinates file with the atom radii in the "occupancy" column and the partial charge in the "B-factor" column. You can ask for different pHs (if using the appropriate force-field) Whith this modified pdb you can run Apbs (http://apbs.sourceforge.net/) and get an electrostatic potential map. Chimera (http://www.cgl.ucsf.edu/chimera/) or pymol (http://www.pymol.org) can read the apbs maps in ".dx" format and map them onto the surface. HTH, Miguel Snyder, Greg (NIH/NIAID) [F] wrote: > Greetings, > > > > Is anyone aware of a program that can calculate, list residues and > display the surface charges for a structure coordinate file at various > pH 5.0, 7.4 or 9.0, similar to GRASP? > > > > Thanks in advance for your comments. > > Greg Snyder > > [EMAIL PROTECTED] > > > - -- Miguel Ortiz Lombardía Centro de Investigaciones Oncológicas C/ Melchor Fernández Almagro, 3 28029 Madrid, Spain Tel. +34 912 246 900 Fax. +34 912 246 976 email: [EMAIL PROTECTED] www: http://www.ysbl.york.ac.uk/~mol/ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Je suis de la mauvaise herbe, Braves gens, braves gens, Je pousse en liberté Dans les jardins mal fréquentés! Georges Brassens -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.1 (GNU/Linux) iD8DBQFEpRYdF6oOrDvhbQIRAleTAJ939kOlpLSYdfiXOh6Tndzv57d6sQCeLbNX 9iqBWrArSSi3zSh81uxJevY= =qKLo -----END PGP SIGNATURE-----
