On Mon, 2006-10-02 at 07:15 -0500, Bob Hanson wrote: > > As for lipophilic surfaces -- does anyone know how to calculate this? If > it's simple, we can just plug it in to Jmol as another isosurface option.
You could get something similar by combining fragment logP values ( Wildman, S.A. et al. J. Chem. Inf. Comput. Sci., 1999, 39, 868-873) together with surface areas. This is what the HSA descriptor does to calculate hydrophobicities. If it's of interest I can send the perl code that does the atom typing and evaluates the atomic logP values - however it's brute force :( ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- Q: What is a dyslexic, agnostic, insomniac? A: Someone who lays awake at night wondering if there really is a dog! ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys -- and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
