From guillem@dewar.uib.es Tue Jul 8 05:50:36 1997 Received: from dewar.uib.es for guillem@dewar.uib.es by www.ccl.net (8.8.3/950822.1) id FAA13920; Tue, 8 Jul 1997 05:28:49 -0400 (EDT) Received: by dewar.uib.es; id AA23784; Tue, 8 Jul 1997 11:28:00 +0200 Sender: guillem@dewar.uib.es Message-Id: <33C20820.167E@dewar.uib.es> Date: Tue, 08 Jul 1997 11:28:00 +0200 From: "Guillem A. Sunyer" Organization: Departament de Quimica, Universitat de les Illes Balears X-Mailer: Mozilla 3.0 (X11; I; OSF1 V3.2 alpha) Mime-Version: 1.0 To: Computational Chemistry List Subject: G94 basis set for hydrogen transfer reactions Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Netters, I would like to know some references regarding ab initio studies of hydrogen transfer reactions, in order to see which basis set are most suitables for such studies, and if the basis set election are a key point in such calculations. Many thanks in advance, Guillermo -- Dr Guillermo A. Suner; Dep. de Quimica, UNIVERSITAT DE LES ILLES BALEARS E-07071-Palma de Mallorca, SPAIN. E-mail: guillem@dewar.uib.es Tel: + 34 71 173498 Fax: + 34 71 173426 WWW URL: http://www.uib.es/depart/dqu/dquo/suner.html From PA13808@UTKVM1.UTK.EDU Tue Jul 8 10:50:41 1997 Received: from uga.cc.uga.edu for PA13808@UTKVM1.UTK.EDU by www.ccl.net (8.8.3/950822.1) id KAA15198; Tue, 8 Jul 1997 10:03:00 -0400 (EDT) Message-Id: <199707081403.KAA15198@www.ccl.net> Received: from UTKVM1.UTK.EDU by uga.cc.uga.edu (IBM VM SMTP V2R3) with BSMTP id 1736; Tue, 08 Jul 97 10:01:52 EDT Received: from UTKVM1.UTK.EDU (PA13808) by UTKVM1.UTK.EDU (Mailer R2.10 ptf000) with BSMTP id 8069; Tue, 08 Jul 97 10:02:26 LCL Date: Tue, 08 Jul 97 09:46:45 LCL From: PA13808@UTKVM1.UTK.EDU Subject: molecular surfaces A review(1996)M.L.Connolly To: ccl list A few weeks ago there was a request for info on the work of Connolly on v9isualisation of molecular surfaces.By far the best place for information on this topic is a recent review by Connolly. This can be found at http://www.awod.com/netsci/Science/Compchem/feature14.html The coverage is very detailed(11 sections) and finishes with an extensive bibliography of almost 350 refs classified alphabetically by first author and which includes article titles upto 1995! It covers many aspects of graphic displays,docking,and drug design in general. john E. Bloor(Univ Tenn) From smb@smb.chem.niu.edu Tue Jul 8 15:50:42 1997 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.8.3/950822.1) id PAA17037; Tue, 8 Jul 1997 15:04:34 -0400 (EDT) Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA15032 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:chemistry@www.ccl.net>); Tue, 8 Jul 1997 14:04:34 -0500 Received: from cz.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:chemistry@www.ccl.net) id AA28198; Tue, 8 Jul 97 13:56:21 -0500 Received: from smb.chem.niu.edu by cz.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:chemistry@www.ccl.net) id AA06032; Tue, 8 Jul 97 14:04:46 -0500 Received: from smb by smb.chem.niu.edu via SMTP (940816.SGI.8.6.9/940406.SGI) for id OAA18330; Tue, 8 Jul 1997 14:02:26 -0500 Sender: smb@smb.chem.niu.edu Message-Id: <33C28EC1.794B@smb.chem.niu.edu> Date: Tue, 08 Jul 1997 14:02:25 -0500 From: Steven Bachrach X-Mailer: Mozilla 3.01 (X11; I; IRIX 5.3 IP12) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: COMP Division Fall 1997 ACS Meeting Program Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit The Final Technical Program for the Division of Computers in Chemistry (COMP) is now available on the COMP web page: http://hackberry.chem.niu.edu/COMP Steve -- Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From smb@smb.chem.niu.edu Tue Jul 8 15:54:47 1997 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.8.3/950822.1) id PAA17060; Tue, 8 Jul 1997 15:07:17 -0400 (EDT) Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA15177 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:chemistry@www.ccl.net>); Tue, 8 Jul 1997 14:06:46 -0500 Received: from cz.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:chemistry@www.ccl.net) id AA28201; Tue, 8 Jul 97 13:58:21 -0500 Received: from smb.chem.niu.edu by cz.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:chemistry@www.ccl.net) id AA06037; Tue, 8 Jul 97 14:06:51 -0500 Received: from smb by smb.chem.niu.edu via SMTP (940816.SGI.8.6.9/940406.SGI) for id OAA18333; Tue, 8 Jul 1997 14:04:07 -0500 Sender: smb@smb.chem.niu.edu Message-Id: <33C28F21.15FB@smb.chem.niu.edu> Date: Tue, 08 Jul 1997 14:04:01 -0500 From: Steven Bachrach X-Mailer: Mozilla 3.01 (X11; I; IRIX 5.3 IP12) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: PHYS division Fall 1997 ACS Program Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit The Final Technical Program for the Division of Physical Chemistry (PHYS) for the Fall 1997 ACS Meeting is now available on the PHYS home page: http://hackberry.chem.niu.edu/PHYS/ The Fall 1997 Division newsletter is also available at this site. Steve -- Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From s9610264@cougar.vut.edu.au Sun Jul 6 21:50:22 1997 Received: from fox.vut.edu.au for s9610264@cougar.vut.edu.au by www.ccl.net (8.8.3/950822.1) id VAA02326; Sun, 6 Jul 1997 21:35:42 -0400 (EDT) Received: from cougar.vut.edu.au by fox.vut.edu.au (AIX 3.2/UCB 5.64/4.03) id AA03076; Mon, 7 Jul 1997 11:34:31 +1000 Received: by cougar.vut.EDU.AU (SMI-8.6/SMI-SVR4) id LAA27120; Mon, 7 Jul 1997 11:36:10 +1000 Date: Mon, 7 Jul 1997 11:36:10 +1000 (EST) From: Adnan Hazar To: CCL Subject: Re: heats of formation Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Thanks to all those replied to my question on heats of formation, very much appreciated. A summary of info received: ============================================================================== From: Wayne Steinmetz The best source of thermodynamic data for organic compounds is the TRC Thermodynamic Tables, Non-Hydrocarbons, Thermodynamics Research Center, Texas A&M University, College Station, Texas. The TRC web site is at http://trcweb.tamu.edu. If you have frequent need for these data, you need to persuade your librarian to subscribe. These are the data which you requested: 1) standard enthalpy of vaporization at 298.15 K 1-octanal, 53.7 kJ/mole 1-nonanal, 58.5 kJ/mole 1-dodecanal, 72.7 kJ/mole The table (Table 23-2-1-1.11000) also tabulates the information at the normal boiling point and 1 atm pressure. ============================================================================== From: Val Kulkov you can try to get predicted values of heats of vaporization at http://www.acdlabs.com/products/ent_vap/ent_predict.htm or http://www.acdlabs.com/activelab/ ============================================================================== From: "Mildred R. Green Phd." An excellent source for the data your colleague is seeking is the DIPPR (R) Pure Component Data Compilation from the American Inst. of Chemical Engineers. There is an abridged educational version with 100 components for US$100 plus shipping and handling. The full database now contains 42 properties for 1584 components. Should you want more details, a demo or ordering information, please send you mailing address. Sincerely, Mildred ------------------------------------------------------------------------------ Technical Database Services, Inc (TDS) EMAIL: mrgreen@tds-tds.com Phone: 212 245 0044 FAX: 212 247 0587 WEBSITE: http://www.tds-tds.com ------------------------------------------------------------------------------ ============================================================================== From: "W. R. Smith" Heats of vaporization: \DeltaH = A*(1-Tr)^B where DeltaH = heat of vaporization in J/mol, Tr = T/T_c (reduced temperature). 1-nonanal 1-octanal 1-dodecanal A 7.2500E+07 6.6950E+07 8.3180E+07 B 3.7550E-01 3.6760E-01 3.4800E-01 Tc 640K 621K 685K Source: DIPPR pure component data compilation, 1989 (AIChE) -- W. R. Smith, PhD, P. Eng., Senior Scientist, Mathtrek Systems -- 3-304 Stone Road West, Suite 165, Guelph, Ontario CANADA N1G 4W4 ============================================================================== From kallies@serv.chem.uni-potsdam.de Mon Jul 7 02:50:31 1997 Received: from hp.rz.uni-potsdam.de for kallies@serv.chem.uni-potsdam.de by www.ccl.net (8.8.3/950822.1) id CAA03118; Mon, 7 Jul 1997 02:27:39 -0400 (EDT) Received: from serv.chem.uni-potsdam.de by hp.rz.uni-potsdam.de with SMTP (1.37.109.10G/16.2) id AA207496797; Mon, 7 Jul 1997 08:26:37 +0200 Received: from pch10.chem.uni-potsdam.de by serv.chem.uni-potsdam.de (AIX 4.1/UCB 5.64/4.03) id AA22026; Mon, 7 Jul 1997 08:15:28 +0100 Date: Mon, 7 Jul 1997 08:15:28 +0100 Message-Id: <9707070715.AA22026@serv.chem.uni-potsdam.de> X-Sender: kallies@serv.chem.uni-potsdam.de X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: "B. Kallies" Subject: Definition of van Hove function (MD) Dear Colleagues, I'm wondering if anyone knows the definition of the van Hove function. I know that it is used to describe time-space correlation in MD simulations of solutions in order to calculate relaxation times of ordered structures like solvent shells. Any information would be helpful. Thanks in advance. ----------------------------------------------------- Dr. Bernd Kallies Institut fuer Physikalische und Theoretische Chemie Universitaet Potsdam Am Neuen Palais 10 14469 Potsdam GERMANY e-mail: kallies@serv.chem.uni-potsdam.de WWW : http://www.chem.uni-potsdam.de/~kallies/kallies.htm Tel : [+49] (0)331 / 977-1313 Fax : [+49] (0)331 / 977-1315 ----------------------------------------------------- From andrei@cc.nifhi.ac.ru Mon Jul 7 04:50:25 1997 Received: from netserv1.free.net for andrei@cc.nifhi.ac.ru by www.ccl.net (8.8.3/950822.1) id EAA07429; Mon, 7 Jul 1997 04:25:55 -0400 (EDT) Received: from cc.nifhi.ac.ru [193.233.8.1] by netserv1.free.net (8.6.12.C2.1/9.2s) with ESMTP id MAA27115 for ; Mon, 7 Jul 1997 12:24:35 +0400 Received: from big66.nifhi.ac.ru (big66.nifhi.ac.ru [193.233.8.4]) by cc.nifhi.ac.ru (8.6.11/8.6.9) with SMTP id MAA23845 for ; Mon, 7 Jul 1997 12:27:32 +0400 Received: by big66.nifhi.ac.ru with Microsoft Mail id <01BC8AD1.11AED640@big66.nifhi.ac.ru>; Mon, 7 Jul 1997 12:27:00 +-400 Message-ID: <01BC8AD1.11AED640@big66.nifhi.ac.ru> From: "Andrei L. Tchougreeff" To: "'chemistry@www.ccl.net'" Subject: Dinitrogen adsorption Date: Mon, 7 Jul 1997 12:26:59 +-400 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear collegues, I would appreciate receiving any recent references on computer (quantum chemical) modeling of dinitrogen (N_2) adsorbtion on metal surfaces. Thank you in advance A. Tchougreeff From bradley@mail.enterprise.net Mon Jul 7 04:50:30 1997 Received: from dns0.enterprise.net for bradley@mail.enterprise.net by www.ccl.net (8.8.3/950822.1) id EAA07409; Mon, 7 Jul 1997 04:20:54 -0400 (EDT) Received: from default (ppp215.enterprise.net [194.72.195.215]) by dns0.enterprise.net (8.8.5/8.7.3) with SMTP id JAA23265; Mon, 7 Jul 1997 09:22:15 +0100 (BST) Message-Id: <199707070822.JAA23265@dns0.enterprise.net> Comments: Authenticated sender is From: "David Bradley Science Writer" To: chemed-l@atlantis.cc.uwf.edu, CHMINF-L@LISTSERV.INDIANA.EDU, CHEMISTRY@www.ccl.net Date: Mon, 7 Jul 1997 09:20:47 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Elemental Discoveries Reply-to: Bradley@enterprise.net CC: CHEMCOM@LISTSERV.ACSU.BUFFALO.EDU, MOL-DIVERSITY@LISTSERV.ARIZONA.EDU, sci.chem@public.news.demon.net, sci.chem@BABYBLUE.CS.YALE.EDU Priority: urgent X-mailer: Pegasus Mail for Win32 (v2.54) The Summer Special of Elemental Discoveries is now out - have a nose An amazing theory about how we smell is set to put noses out of joint everywhere...read on to find out why the vibrations up your nose might be more important to the sweet smell of success than picking molecular locks. http://homepages.enterprise.net/bradley/elem1.html David Bradley PS Apologies if you see this more than once ------------------------------------------------------- | David Bradley Science Writer | | Bradley@enterprise.net | | Tel/Fax +44 1223 440834 | | | | Elemental Discoveries: chemical happenings on the web | | http://homepages.enterprise.net/bradley/elem1.html | | | ------------------------------------------------------- From ccl@www.ccl.net Mon Jul 7 06:50:24 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id GAA07987; Mon, 7 Jul 1997 06:41:08 -0400 (EDT) Received: from nessie.mcc.ac.uk for mbdtsnm@hpf.ch.man.ac.uk by bedrock.ccl.net (8.8.6/950822.1) id GAA04306; Mon, 7 Jul 1997 06:41:04 -0400 (EDT) Received: from hpf.ch.man.ac.uk (actually mchhpf.ch.man.ac.uk) by nessie.mcc.ac.uk with SMTP (PP); Mon, 7 Jul 1997 11:40:45 +0100 Date: Mon, 7 Jul 1997 11:39:22 +0100 Message-Id: <2086.9707071039@hpf.ch.man.ac.uk> From: "Nathaniel (noj) Malcolm" To: eloranta@voimax.voima.jkl.fi Cc: chemistry@ccl.net In-Reply-To: <199707040830.LAA15943@voimax.voima.jkl.fi> (message from Jussi Eloranta on Fri, 4 Jul 1997 11:30:25 +0300 (EET DST)) Subject: Re: CCL:SCI-PCM solvent model Reply-To: Noj.Malcolm@man.ac.uk X-Beard: Beard v5.3 X-Child: Bethany jussi, as far as i know there have still been no 'published' accounts of the sci-pcm methods - though i assume that the theory will be very similar to the "IPCM" method which has has a couple of published references.(i don't have them handy but can get them if necessary - they should be easy enough to locate). Just out of interest i think there is a paper coming out in the Aug. 15th edition of J.Chem.Phys. from the lab of J. Tomasi which sets out a new definition of teh cavity surface in the PCM model ( i think that it will be more akin to a connolley type surface with concave parts.) noj -- Dr. Noj Malcolm Theory Group, Dept. of Chemistry, University of Manchester, Oxford Road, Manchester. M13 9PL e-mail noj.malcolm@man.ac.uk From serge@org.chem.msu.su Mon Jul 7 07:50:26 1997 Received: from org.chem.msu.su for serge@org.chem.msu.su by www.ccl.net (8.8.3/950822.1) id HAA08150; Mon, 7 Jul 1997 07:45:48 -0400 (EDT) Received: from org-qsar7.chem.msu.su (org-qsar7.chem.msu.su [158.250.48.104]) by org.chem.msu.su (8.8.5/8.8.5) with ESMTP id PAA07805 for ; Mon, 7 Jul 1997 15:45:30 +0400 (MSD) Message-Id: <199707071145.PAA07805@org.chem.msu.su> From: "Serge A. Pisarev" To: Subject: Object-oriented means for computational chemistry programming Date: Mon, 7 Jul 1997 15:47:09 +0400 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1160 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_01BC8AED.079DDE00" Content-Transfer-Encoding: 7bit This is a multi-part message in MIME format. ------=_NextPart_000_01BC8AED.079DDE00 Content-Type: text/plain; charset=Windows-1251 Content-Transfer-Encoding: 7bit Dear CCL'ers! FORTRAN still remains the main programming language of computational chemistry. But I wonder if anybody knew about the programs where methods computational chemistry and, in particular quantum mechanical (ab initio or semiempirical), MM or QM/MM force field methods are developed by means of object-oriented languages (C++ preferably). I know Hyperchem is announced to be of that kind. What else? Is there any benchmarks where their characteristics are presented as compared to FORTRAN programs? Is there any sufficient difference in the speed of computation? I will summarize the answers if it would be of interest. Thanks in advance and best regards to all Serge ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Serge A. Pisarev, PhD student, Department of Organic Chemistry, Moscow State University: Vorobievy Hills, Zip 119899, Moscow, Russia email : serge@org.chem.msu.su URL : http://org.chem.msu.su/~serge/ _______________________________________,,,_(@)_(@)_,,,_____________________ ------=_NextPart_000_01BC8AED.079DDE00 Content-Type: text/html; charset=Windows-1251 Content-Transfer-Encoding: quoted-printable

Dear CCL'ers!
FORTRAN still = remains the main programming language of computational chemistry. But =
I wonder if anybody knew about the programs where methods = computational chemistry and, in particular quantum mechanical (ab initio = or semiempirical), MM or QM/MM force field methods are developed by = means of object-oriented languages (C++ preferably). I know Hyperchem is = announced to be of that kind. What else?
Is there any benchmarks = where their characteristics are presented as compared to FORTRAN = programs? Is there any sufficient difference in the speed of = computation?
I will summarize the answers if it would be of = interest.
Thanks in advance and best regards to = all
Serge
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^= ^^^^^^^^^^^^^^^^^^
Serge A. Pisarev, PhD student, Department of = Organic Chemistry,
Moscow State University: Vorobievy Hills, Zip = 119899, Moscow, Russia
email : serge@org.chem.msu.su
URL : = http://org.chem.msu.su/~serge/
_______________________________________= ,,,_(@)_(@)_,,,_____________________

------=_NextPart_000_01BC8AED.079DDE00-- From ccl@www.ccl.net Mon Jul 7 08:50:26 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id IAA08438; Mon, 7 Jul 1997 08:42:33 -0400 (EDT) Received: from rs2.hrz.th-darmstadt.de for jaeger@ws0e.pc.chemie.th-darmstadt.de by bedrock.ccl.net (8.8.6/950822.1) id IAA06483; Mon, 7 Jul 1997 08:42:31 -0400 (EDT) Received: from ws0e.pc.chemie.th-darmstadt.de (ws0e.pc.chemie.th-darmstadt.de [130.83.138.14]) by rs2.hrz.th-darmstadt.de (8.6.12/8.6.12.1ms) with ESMTP id OAA43836 for <@rs2.hrz.th-darmstadt.de:chemistry@ccl.net>; Mon, 7 Jul 1997 14:42:31 +0200 Received: (from jaeger@localhost) by ws0e.pc.chemie.th-darmstadt.de (950413.SGI.8.6.12/950213.SGI.AUTOCF) id OAA04756 for chemistry@ccl.net; Mon, 7 Jul 1997 14:42:30 +0200 From: "Robert Jaeger" Message-Id: <9707071442.ZM4754@ws0e.pc.chemie.th-darmstadt.de> Date: Mon, 7 Jul 1997 14:42:28 -0500 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@ccl.net Subject: CCL: dieletric constant of octanol Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Netters, does anybody know a reliable value or reference regarding the experimental value of the dielectric constant of 1-octanol? Answers will be summarized. Thanks in advance, Robert -- Robert Jaeger Voice +49-6151-16 5297/2398 Darmstadt University of Technology Fax +49-6151-16 4298 Department of Physical Chemistry I email jaeger@pc.chemie.th-darmstadt.de Petersenstr. 20, 64287 Darmstadt Germany From ccl@www.ccl.net Mon Jul 7 15:50:30 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA10828; Mon, 7 Jul 1997 14:50:38 -0400 (EDT) Received: from rune.biokemi.su.se for arne@rune.biokemi.su.se by bedrock.ccl.net (8.8.6/950822.1) id OAA20022; Mon, 7 Jul 1997 14:50:38 -0400 (EDT) Received: (from arne@localhost) by rune.biokemi.su.se (8.7/8.7) id UAA00244; Mon, 7 Jul 1997 20:50:17 +0200 (MDT) To: CHEMISTRY@ccl.net Subject: Re: CCL:FEP binding energy References: <199706262122.OAA15363@ellington.Pharmacy.arizona.edu> Mime-Version: 1.0 (generated by tm-edit 7.105) Content-Type: multipart/mixed; boundary="Multipart_Mon_Jul__7_20:50:16_1997-1" Content-Transfer-Encoding: 7bit From: Arne Elofsson Date: 07 Jul 1997 20:50:16 +0200 In-Reply-To: Soaring Bear's message of Thu, 26 Jun 1997 14:22:04 -0700 (MST) Message-ID: Lines: 37 X-Mailer: Gnus v5.4.37/XEmacs 19.15 --Multipart_Mon_Jul__7_20:50:16_1997-1 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Soaring Bear writes: > Greetings: > > > I have noticed that published studies of FEP energy calculations > of inhibitor binding are largely on a pairwise basis, comparing > small numbers of inhibitors (presumably due to computational cost). > I am interested in locating studies which have compared at least > a dozen. I would appreciate any references. Also, any > examples with structure based affinity calculation (especially > linear response approximation)? > For linear interaction energy approximations check the work of =E5qvist , for instance =C5qvist, J J.Comp CHem 17(1996), 1137 arne --Multipart_Mon_Jul__7_20:50:16_1997-1 Content-Type: text/plain; charset=US-ASCII --------------------------------------------------------------------------- If you want to send me an email, please include a password in the subject line. The password is arneelof, all other mails will be unread. --------------------------------------------------------------------------- The more I use Windows, the more I love Linux --------------------------------------------------------------------------- Arne Elofsson arne@bimbo.biokemi.su.se http://www.biokemi.su.se/~arne/ Tel:+46(0)8-161553 Dept of Biochemistry, Stockholm University Fax:+46(0)8-153679 10691 Stockholm, Sweden --Multipart_Mon_Jul__7_20:50:16_1997-1--