CCL: FW: bindings energy with BSSE or in solvent?



 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
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 > Thank you.>
 >
 >
 >
 >
 >
 --
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