From owner-chemistry.,at,.ccl.net Fri Apr 14 10:07:36 2006 From: "Andreas Klamt klamt]![cosmologic.de" To: CCL Subject: CCL: FW: bindings energy with BSSE or in solvent? Message-Id: <-31515-060413164754-28166-K7+Wqw5IaQWIEMvqqgcs8Q[#]server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15 Date: Thu, 13 Apr 2006 21:45:06 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt%a%cosmologic.de] This is an interesting question. I never thought about it in this way. But I do not really believe that the BSSE caculated in the gasphase is relevant for the liquid phase, because solvation as in PCM or COSMO tends to localize the wavefunctions a bit better than in the gasphase. Thus the BSSE should be smaller. My recipe for reaction energies in solution is: 1) desolvate the educts (e.g. with PCM or COSMO, or best with COSMO-RS) 2) apply gasphase reaction QC methods 3) solvate the products (e.g. with PCM or COSMO, or best with COSMO-RS) Shobe, David dshobe#,#sud-chemieinc.com schrieb: > Sent to CCL by: "Shobe, David" [dshobe##sud-chemieinc.com] > You might not be able to combine BSSE and PCM in a single calculation, but you can still calculate a BSSE correction in one calculation and calculate the solvation energy in another. > > --David Shobe, Ph.D., M.L.S. > Süd-Chemie, Inc. > phone (502) 634-7409 > fax (502) 634-7724 > > Don't bother flaming me: I'm behind a firewall. > > > > -----Original Message----- > >> From: owner-chemistry a ccl.net [mailto:owner-chemistry a ccl.net] >> > Sent: Thursday, April 13, 2006 12:00 PM > To: Shobe, David > Subject: CCL: bindings energy with BSSE or in solvent? > > Sent to CCL by: Goedele Roos [groos- -vub.ac.be] > > Dear list, > It seems one has to choose between the calculation of the bindingsenergy with BSSE or in solvent. Because no BSSE is available for a continuum solvent model (PCM), or am I wrong here? > What would you choose and why: gasphase with BSSE? Or solvent phase without BSSE and calculating all the three components apart: E(complex); E(proteine); E(ligand)? > > Thank you for answering my question! > > Best regards , Goedele > > Drs. Goedele Roos > Dienst Algemene Chemie (ALGC) > Vrije Universiteit Brussel (VUB) > Pleinlaan 2 > B-1050 Brussels > Tel: 0032-2-629 35 16 > Fax: 0032-2-629 33 17http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. > Thank you.> > > > > > -- ----------------------------------------------------------------------------- Dr. habil. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt|-|cosmologic.de web: www.cosmologic.de ----------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -----------------------------------------------------------------------------