From owner-chemistry@ccl.net Mon Oct 30 01:30:43 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id BAA04595; Mon, 30 Oct 1995 01:22:12 -0500 Received: from hitiij.hitachi.co.jp for yoneya@hrl.hitachi.co.jp by bedrock.ccl.net (8.6.10/950822.1) id BAA02813; Mon, 30 Oct 1995 01:22:06 -0500 Received: from hrlgw92.hrl.hitachi.co.jp ([133.144.129.254]) by hitiij.hitachi.co.jp (8.6.12+2.4W/3.3W9-hitiij) with ESMTP id PAA15436 for ; Mon, 30 Oct 1995 15:19:30 +0900 Received: (from yoneya@localhost) by hrlgw92.hrl.hitachi.co.jp (8.6.12+2.4W/3.3W9-hrl-2) id PAA06675; Mon, 30 Oct 1995 15:21:22 +0900 Date: Mon, 30 Oct 1995 15:21:22 +0900 Message-Id: <199510300621.PAA06675@hrlgw92.hrl.hitachi.co.jp> To: chemistry@ccl.net Cc: yoneya@hrl.hitachi.co.jp Subject: link to pdb file in HTML From: yoneya@hrl.hitachi.co.jp (Makoto Yoneya) X-Mailer: mnews [version 1.18PL3] 1994-08/01(Mon) Dear Netters, I'm in trouble with linking to pdb files in my WWW page. I'd like to consult with expert of that. The situation at this momont is as follows. By clicking a link item (linked to a pdb file) in my WWW page, browser (Mosaic 2.4) does not show hypermolecule with xmol or rasmol, and just shows the actual contents of the pdb file. And I checekd the following possibilities. 1) Browser (Mosaic) setting (.mailcap and .mime.types files) The settings are O.K. with the WWW brouser test page (chemical object test in http://www-dsed.llnl.gov/documents/WWWtest.html). I can look hypermolecule (in pdb file) with xmol or rasmol via Mosaic for this this test page. 2) My pdb file format The pdb file is viewable with xmol or rasmol with direct command line usage. And the trail to link the other pdb file (actually the example pdb file which attached to rasmol package) in WWW page also failed to look via Mosaic as in my pdb file. Guessing from these, I suppose there are mistakes in my WWW page especially in a manner to link a pdb file. My WWW page URL under the trouble is http://fuujinn.hitachi.co.jp/~yoneya (the link to the pdb files are at figure 3(a), figure3(b) in the section of "Polyimide oligomers on graphite" etc.) and I'm very happy to hear any suggestions. Thank you for advance. Makoto Yoneya: E-MAIL: yoneya@hrl.hitachi.co.jp TEL: +81-294-52-7530(FAX:-7632) Hitachi Res. Lab., Hitachi, Ltd., 7-1-1 Omika, Hitachi, Ibaraki, 319-12 JAPAN From owner-chemistry@ccl.net Mon Oct 30 04:00:47 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id DAA06175; Mon, 30 Oct 1995 03:53:32 -0500 Received: from juliet.ic.ac.uk for h.rzepa@ic.ac.uk by bedrock.ccl.net (8.6.10/950822.1) id DAA03310; Mon, 30 Oct 1995 03:53:26 -0500 Received: from cscmgb.cc.ic.ac.uk (actually host sg1.cc.ic.ac.uk) by juliet.ic.ac.uk with SMTP (PP); Mon, 30 Oct 1995 08:52:56 +0000 Received: from [155.198.224.86] by cscmgb.cc.ic.ac.uk (940816.SGI.8.6.9/4.0) id IAA12604; Mon, 30 Oct 1995 08:52:50 GMT X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 30 Oct 1995 09:52:54 +0100 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) Subject: Re: CCL:link to pdb file in HTML >Dear Netters, > >I'm in trouble with linking to pdb files in my WWW page. >I'd like to consult with expert of that. > >The situation at this momont is as follows. > > By clicking a link item (linked to a pdb file) in my WWW page, browser > (Mosaic 2.4) does not show hypermolecule with xmol or rasmol, and just shows > the actual contents of the pdb file. > >And I checekd the following possibilities. > > 1) Browser (Mosaic) setting (.mailcap and .mime.types files) > The settings are O.K. with the WWW brouser test page > (chemical object test in http://www-dsed.llnl.gov/documents/WWWtest.html). > I can look hypermolecule (in pdb file) with xmol or rasmol via Mosaic > for this this test page. This is a common problem. The SERVER also needs configuring for the MIME types. Normally, this is done in a file called mime.conf (NCSA) where chemical/x-pdb .pdb needs to be set. You will need to contact your system administrator to do this. Check also with http://www.ch.ic.ac.uk/ectoc/atp.pdb Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora Pro 2.1.3; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. World-Wide Web URL: http://www.ch.ic.ac.uk/rzepa/ From wlawton@iss.nus.sg Mon Oct 30 04:30:48 1995 Received: from iss.nus.sg for wlawton@iss.nus.sg by www.ccl.net (8.6.10/950822.1) id EAA06438; Mon, 30 Oct 1995 04:19:25 -0500 Received: from cheetah.iss.nus.sg by iss.nus.sg (5.x/SMI-SVR4) id AA08989; Mon, 30 Oct 1995 17:24:17 +0800 Date: Mon, 30 Oct 1995 17:24:17 +0800 From: wlawton@iss.nus.sg (Wayne Lawton) Message-Id: <9510300924.AA08989@iss.nus.sg> Received: by cheetah.iss.nus.sg (4.1/SMI-4.1) id AA01102; Mon, 30 Oct 95 17:24:02 SST To: mcblimts@leonis.nus.sg Cc: chemistry@www.ccl.net, mcbgane@leonis.nus.sg, wlawton@iss.nus.sg In-Reply-To: Lim Teck Sin's message of Mon, 30 Oct 1995 14:10:34 +0800 <199510300610.OAA22623@leonis.nus.sg> Subject: phi,psi computation Tecksin, Could you try to find out how the helices and ribbon coordinates are computed from the xyz coordinates or psi,phi angles. Wayne From owner-chemistry@ccl.net Mon Oct 30 05:15:47 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id FAA07192; Mon, 30 Oct 1995 05:02:33 -0500 Received: from hitiij.hitachi.co.jp for yoneya@hrl.hitachi.co.jp by bedrock.ccl.net (8.6.10/950822.1) id FAA03569; Mon, 30 Oct 1995 05:02:31 -0500 Received: from hrlgw92.hrl.hitachi.co.jp ([133.144.129.254]) by hitiij.hitachi.co.jp (8.6.12+2.4W/3.3W9-hitiij) with ESMTP id TAA07478 for ; Mon, 30 Oct 1995 19:00:04 +0900 Received: (from yoneya@localhost) by hrlgw92.hrl.hitachi.co.jp (8.6.12+2.4W/3.3W9-hrl-2) id TAA11453; Mon, 30 Oct 1995 19:01:53 +0900 Date: Mon, 30 Oct 1995 19:01:53 +0900 Message-Id: <199510301001.TAA11453@hrlgw92.hrl.hitachi.co.jp> To: yoneya@hrl.hitachi.co.jp Cc: chemistry@ccl.net, yoneya@hrl.hitachi.co.jp Subject: Re: CCL:link to pdb file in HTML In-Reply-To: Your message of Mon, 30 Oct 1995 15:21:22 +0900. <199510300621.PAA06675@hrlgw92.hrl.hitachi.co.jp> From: yoneya@hrl.hitachi.co.jp (Makoto Yoneya) X-Mailer: mnews [version 1.18PL3] 1994-08/01(Mon) In article <199510300621.PAA06675@hrlgw92.hrl.hitachi.co.jp> yoneya@hrl.hitachi.co.jp writes: >> Dear Netters, >> >> I'm in trouble with linking to pdb files in my WWW page. >> I'd like to consult with expert of that. >> >> The situation at this momont is as follows. >> >> By clicking a link item (linked to a pdb file) in my WWW page, browser >> (Mosaic 2.4) does not show hypermolecule with xmol or rasmol, and just shows >> the actual contents of the pdb file. >> >> My WWW page URL under the trouble is >> >> http://fuujinn.hitachi.co.jp/~yoneya >> Thank you for all helps from many experts for my troubles above. We've changed the configuration of httpd on our WWW server as suggested and the problem was cleared. Thank you again for many quick response. P.S. The WWW page contents above will be presented at ECCC2 (2nd Electronic Computer Chemistry Conference which will open from Nov. 1st). Makoto Yoneya: E-MAIL: yoneya@hrl.hitachi.co.jp TEL: +81-294-52-7530(FAX:-7632) Hitachi Res. Lab., Hitachi, Ltd., 7-1-1 Omika, Hitachi, Ibaraki, 319-12 JAPAN From owner-chemistry@ccl.net Mon Oct 30 07:30:49 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id HAA08844; Mon, 30 Oct 1995 07:30:37 -0500 Received: from msi.com for Don_Gregory@msi.com by bedrock.ccl.net (8.6.10/950822.1) id HAA03915; Mon, 30 Oct 1995 07:30:35 -0500 Received: from qmail-gw.msi.com by msi.com (4.1/SMI-4.1) id AA17531; Mon, 30 Oct 95 07:24:35 EST Message-Id: Date: 30 Oct 1995 08:38:13 -0400 From: "Don Gregory" Subject: charges in CHARMm To: "Comp. Chem. Listserver" X-Mailer: Mail*Link SMTP-QM 3.0.2 Subject: Time:8:22 AM OFFICE MEMO charges in CHARMm Date:10/30/95 On 30 Oct., Dr. Andrey Bliznyuk wrote asking about CHARMM(m) charges. Partial atomic charges have been developed in the CHARMm force-field in a consistent way, basically involving the ESP method published in the literature, followed by scaling so as to fit the intermolecular energies (obtained from ab initio calculations) between waters placed nearby the model compound. This procedure is detailed in the beginning of the CHARMm parameter handbook. In addition, a great deal of effort has been put into a facility named the "parameter chooser" within Quanta, which uses a rule-based approach to nominate charges as a first approximation. These rules have been chosen to match, as closely as possible, those charges that have been developed in the above method, and allows then the user to extend to novel systems, by first deciding on atom-types in the local environment, then using the rules to suggest charges that the user can then change if so desired. Don Gregory Quanta/Protein Product Manager Biosym/Molecular Simulations From S.R.Kilvington@soton.ac.uk Mon Oct 30 08:45:50 1995 Received: from beech.soton.ac.uk for S.R.Kilvington@soton.ac.uk by www.ccl.net (8.6.10/950822.1) id IAA09935; Mon, 30 Oct 1995 08:41:57 -0500 Received: from willow.soton.ac.uk (willow.soton.ac.uk [152.78.128.20]) by beech.soton.ac.uk (8.6.12/hub-8.5a) with ESMTP id NAA09625 for ; Mon, 30 Oct 1995 13:41:36 GMT Received: (from srk@localhost) by willow.soton.ac.uk (8.6.10/client-8.8) id NAA26423 for CHEMISTRY@www.ccl.net; Mon, 30 Oct 1995 13:37:43 GMT Message-Id: <199510301337.NAA26423@willow.soton.ac.uk> Subject: bug in IRIX 4 C compiler To: CHEMISTRY@www.ccl.net Date: Mon, 30 Oct 1995 13:37:43 +0000 (GMT) From: "Simon Kilvington" X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 1412 hello, this is probably not the right place to post this - so, sorry in advance. anyway, onto the problem - it's not serious - the correct code is generated - but you get a warning message cuz the compiler gets confused about function argument types. the shortest program to demonstrate it is... /* bug.c */ char proc1(char); char proc2(char); void warning(int choice) { char (*proc)(char); proc = (choice) ? proc1 : proc2; } when you compile it "cc -c bug.c" the following warnings are generated... accom: Warning 294: bug.c, line 11: Function has prototyped and non-prototyped declarations. Default promotion of non-prototype form of argument 1 does not match prototype: prototype: char is different from actual: int proc = (choice) ? proc1 : proc2; ----------------------------------^ accom: Warning 196: bug.c, line 11: function prototypes are not equivalent; function pointer assignment invalid proc = (choice) ? proc1 : proc2; ----------------------------------^ for some reason it thinks the last argument to "proc1" and "proc2" should be an int. if you write... if(choice) proc = proc1; else proc = proc2; instead, all is well. the compilers with IRIX 5 and IRIX 6 don't have this trouble, and as I said before, the correct code is generated - so it's more annoying rather than anything else. --- Simon Kilvington, srk@soton.ac.uk From bishop@london.ks.uiuc.edu Mon Oct 30 10:00:51 1995 Received: from london.ks.uiuc.edu for bishop@london.ks.uiuc.edu by www.ccl.net (8.6.10/950822.1) id JAA12040; Mon, 30 Oct 1995 09:59:17 -0500 Received: from riga.ks.uiuc.edu by london.ks.uiuc.edu with SMTP (1.37.109.16/16.2) id AA166795157; Mon, 30 Oct 1995 08:59:17 -0600 From: Tom Connor Bishop Message-Id: <199510301459.AA166795157@london.ks.uiuc.edu> Received: by riga.ks.uiuc.edu (NX5.67d/NX3.0X) id AA19036; Mon, 30 Oct 95 08:59:16 -0600 Date: Mon, 30 Oct 95 08:59:16 -0600 Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: chemistry@www.ccl.net Subject: geometric analysis of proteins & DNA Reply-To: bishop@london.ks.uiuc.edu Dear Netters, I'm trying to collect programs that take pdb files for input and produce a geometric analysis of proteins and DNA, for instance phi-psi angles, hbonding, secondary structure evaluation, helical axis,twist,tilt, roll, etc... thanks tom bishop --- Thomas Connor Bishop +------------------------------------------------- |Theoretical Biophysics bishop@ks.uiuc.edu |Beckman Institute Tel: (217)-244-1851 |University of Illinois fax: (217)-244-6078 |405 N Mathews, Urbana, IL 61801 | | I don't suffer from insanity; I'm enjoying | every minute of it. +-------------------------------------------------- From owner-chemistry@ccl.net Mon Oct 30 16:15:56 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id QAA23729; Mon, 30 Oct 1995 16:08:58 -0500 Received: from lynx.csn.net for craig@SoftShell.com by bedrock.ccl.net (8.6.10/950822.1) id QAA08655; Mon, 30 Oct 1995 16:08:54 -0500 Received: from zazu.softshell.com (zazu.softshell.com [204.132.165.27]) by lynx.csn.net (8.6.12/8.6.9) with SMTP id OAA00751; Mon, 30 Oct 1995 14:08:52 -0700 Message-ID: Date: 30 Oct 1995 14:09:31 -0700 From: "Craig Shelley" Subject: Summary- 3-D Structure File To: chemistry@ccl.net, "Soaring Bear" X-Mailer: Mail*Link SMTP-QM 3.0.2 Reply to: Summary: 3-D Structure Files A couple weeks ago, I posted to the CCL inquiring about free or public domain databases of 3-D structures. The following are my responses. Craig Shelley craigs@softshell.com _________________________________________________________ From: Abby Parrill (10/13/95) One source of public domain 3D structural coordinates is the Brookhaven Protein Data Bank (for proteins and some biological molecules which are targeted by proteins, there are some DNA sequences and the like also). Anonymous ftp to pdb.pdb.bnl.gov. Abby Parrill Chemistry Department Artificial Intelligence in Chemistry Laboratory The University of Arizona abby@mercury.aichem.arizona.edu ============================================================= From: Toni Kazic (10/12/95) Klotho has 439 structures with pseudo-energy-minimized 3D coordinates. They are headed for the public domain, but in the meantime you can get to them from http://ibc.wustl.edu/klotho/. All are metabolites. ============================================================= From: Rzepa,Henry (10/13/95) One with small molecules is http://ws05.pc.chemie.th-darmstadt.de/vrml/pdbvis.html Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora Pro 2.1.3; Tel (44) 171 594 5774; Fax: (44) 171 594 5804. World-Wide Web URL: http://www.ch.ic.ac.uk/rzepa/ ============================================================= From: Dr. Jens Sadowski (10/13/95) ------------------------------------------------------------ | Dr. Jens Sadowski Tel.: +49 (0)202-364674 | | Bayer AG Fax: +49 (0)202-368552 | | PH-R Structural Research Email: DEBAYSPK@IBMMAIL.COM | | Aprather Weg | | D-42096 Wuppertal, Germany | ------------------------------------------------------------ The open NCI database is now available with Corina-generated 3D-coordinates. Recently, NCI made the 125,000 connection tables of the open part of the NCI structural database freely available. We have built 3D-models >from the connection tables using our 3D-structure generator Corina. NCI kindly allowed us to make these data available from the same server where the original database can be downloaded from. The file is available as an MDL SDFile via anonymous ftp: ftp helix.nih.gov. login: anonymous password: cd ncidata/3D In this directory are two files: an nciopen3d.readme file and the UNIX compressed data file nciopen3d.mol.Z (~34 MByte). The coordinates were generated by the 3D-structure generation program Corina. Lacking stereodescriptors were added by the program in order to fulfil simple geometric requirements, i.e., there is no guarantee for finding the stereoisomer with lowest energy. Statistics of the Corina run: Corina version 1.5 (December 1994) Platform: Silicon Graphics Indigo 2 running IRIX 5.2 CPU time: 33650 sec - 0.27 sec/mol Structures read: 126705 compounds - 100.0% Structures converted: 126089 compounds - 99.5% Structures excluded due to atoms having more than six neighbors: 327 compounds - 0.3% Structures not converted due to internal problems: 289 compounds - 0.2% References on Corina: (1) Sadowski, J.; Gasteiger, J. "From Atoms and Bonds to Three- Dimensional Molecular Models: Automatic Model Builders." Chem. Rev. 1993, 93, 2567-2581. (2) Sadowski, J.; Gasteiger, J.; Klebe, G. "Comparison of Automatic Three-Dimensional Model Builders Using 639 X-Ray Structures." J. Chem. Inf. Comput. Sci. 1994, 34, 1000-1008. Information: Prof. Dr. Johann Gasteiger and Dr. Jens Sadowski Computer-Chemie-Centrum Universitaet Erlangen-Nuernberg Naegelsbachstrasse 25 D-91052 Erlangen Germany email: Gasteiger@EROS.CCC.Uni-Erlangen.DE Sadowski@EROS.CCC.Uni-Erlangen.DE FAX: +49 9131/85-6566 ============================================================= From: Dr. Dave Winkler (10/12/95) I have the NCI cancer database (~100K structures) and the Maybridge catalog database (~40K structures). Also Garland Marshall at Washington University, St Louis has a program DBMAKER which can generate large 3D databases, either randomly, or based on a specific structural core. Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers CSIRO: http://www.csiro.au Private Bag 10,Rosebank MDC, Clayton, Australia http://www.chem.csiro.au ============================================================= From mcgsw@cotton.vislab.olemiss.edu Mon Oct 30 16:45:57 1995 Received: from sun1.mcsr.olemiss.edu for mcgsw@cotton.vislab.olemiss.edu by www.ccl.net (8.6.10/950822.1) id QAA24710; Mon, 30 Oct 1995 16:43:32 -0500 Received: from cotton.vislab.olemiss.edu by sun1.mcsr.olemiss.edu (4.1/SMI-4.1) id AA24154; Mon, 30 Oct 95 15:46:54 CST Received: by cotton.vislab.olemiss.edu (4.1/SMI-4.1) id AA05335; Mon, 30 Oct 95 15:43:14 CST Date: Mon, 30 Oct 1995 15:43:13 -0600 (CST) From: Scott Weston To: Tom Connor Bishop Cc: chemistry@www.ccl.net Subject: Re: CCL:geometric analysis of proteins & DNA In-Reply-To: <199510301459.AA166795157@london.ks.uiuc.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Tom, PROCHECK, from Thornton, et al., is an outstanding program for knowledge-based analysis of protein structures and should be suitable for most of the needs that you listed. It is available from the Protein Data Bank at gopher://pdb.pdb.bnl.gov/11/Software/Procheck. Good luck, Scott ================================================================= Scott Weston Lab Phone: (601) 232-7187 Grad. Student Lab FAX: (601) 232-5118 Dept. of Medicinal Chemistry Home Phone: (601) 234-0067 University of Mississippi mcgsw@cotton.vislab.olemiss.edu University, MS 38677 ================================================================= On Mon, 30 Oct 1995, Tom Connor Bishop wrote: > Dear Netters, > > I'm trying to collect programs that take pdb files > > for input and produce a geometric analysis of proteins and DNA, > for instance phi-psi angles, hbonding, > secondary structure evaluation, helical axis,twist,tilt, roll, > etc... > > thanks > tom bishop > > --- > > Thomas Connor Bishop > > +------------------------------------------------- > |Theoretical Biophysics bishop@ks.uiuc.edu > |Beckman Institute Tel: (217)-244-1851 > |University of Illinois fax: (217)-244-6078 > |405 N Mathews, Urbana, IL 61801 > | > | I don't suffer from insanity; I'm enjoying > | every minute of it. > +-------------------------------------------------- > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: bishop@london.ks.uiuc.edu > -- Original Sender From: Address: bishop@london.ks.uiuc.edu > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From lwong@stallion.jsums.edu Mon Oct 30 17:30:57 1995 Received: from stallion.jsums.edu for lwong@stallion.jsums.edu by www.ccl.net (8.6.10/950822.1) id RAA26079; Mon, 30 Oct 1995 17:29:48 -0500 From: Received: from [143.132.85.67] by stallion.jsums.edu (AIX 3.2/UCB 5.64/4.03) id AA25974; Mon, 30 Oct 1995 16:29:57 -0600 Message-Id: <9510302229.AA25974@stallion.jsums.edu> Comments: Authenticated sender is To: CHEMISTRY@www.ccl.net Date: Tue, 31 Oct 1995 05:34:33 +0000 Subject: 4th conference on Current Trends in Computational Chemistry (CCT Return-Receipt-To: lwong@stallion.jsums.edu Priority: normal X-Mailer: Pegasus Mail for Windows (v2.01) FOURTH CONFERENCE ON "CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY" JACKSON, MISSISSIPPI FRIDAY NOVEMBER 3, 1995 REGISTRATION 08:00 AM - 12:00 PM 02:00 PM - 04:00 PM CONTINENTAL BREAKFAST 08:00 AM - 09:00 AM OPENING CEREMONY 09:00 AM - 09:30 AM GREETINGS: Dr. Robert W. Whalin Director, USAE Waterways Experiment Station Dr. Dora Washington Vice President for Academic Affairs, Jackson State University Dr. Jagdish Chandra Director, Mathematical and Computer Science Division, US Army Research Office MORNING SESSION 9:30 AM - 12:50 PM Magdolna Hargittai Session Chairman, Hungarian Academy of Sciences, Eotvos University Donald G. Truhlar: "Solvation Effects on Chemical Structure, Equilibria, and Reactivity". Department of Chemistry,University of Minnesota, Minneapolis MN. Alfred H. Lowrey: "Theoretical Linear Solvation Energy Relationships for Properties of Energetic Materials". Laboratory for the Structure of Matter, Naval Research Laboratory, Washington, DC. COFFEE BREAK 11:00 AM - 11:20 AM William H. Miller: "Quantum Theory of Chemical Reaction Rates". Department of Chemistry, University of California Berkeley, Berkeley, CA. Eiji Osawa: "Further Developments in Conformational Space Search". Department of Knowledge-Based Information Engineering, Toyohashi University of Technology, Toyohashi, Aichi, Japan. LUNCH BREAK 12:50 PM - 2:00 PM AFTERNOON SESSION 2:00 PM - 7:15 PM Cary F. Chabalowski Session Chairman, US Army Ballistic Research Laboratory AMSRL-WT-PC Isaiah Shavitt: "Multirefence Methods in Electronic Structure Theory". Department of Chemistry, Ohio State University, Columbus, OH. Martin Head-Gordon: "Linear Scaling Self-Consistent Field Calculations: Progress and Prospects". Department of Chemistry, University of California Berkeley, Berkeley, CA. COFFEE BREAK 3:30 PM - 4:00 PM TOUR OF THE WES FACILITIES 4:00 PM - 5:30 PM FIRST POSTER SESSION 6:00 - 7:15 S. A. Alexander and R. L. Coldwell: "Atomic Wavefunction Forms". Department of Physics, University of Texas at Arlington, Arlington, TX . Department of Physics, University of Florida, Gainesville, FL. George F. Adams: "Ab Initio Prediction of Polymer Dielectric Constants". US Army Research Lab, Aberdeen Proving Ground, MD. Amy J. Boone, David H. Magers and Jerzy Leszczynski: "Searches on the Potential Energy Hypersurfaces of CGeH2, SiGeH2, and Ge2H2". Department of Chemistry, Mississippi College, Clinton, MS. Edward A. Boudreaux: "SC-MEH-MO Calculations on Lanthanide Systems III. Nd(CO)6". Department of Chemistry, Univeristy of New Orleans, New Orleans, Louisiana. Candee C. Chambers, Christopher J. Cramer, Donald G. Truhlar, Edet Archibong, Ali Jabalameli and Richard Sullivan: "Quantum Chemical Conformational Analysis of 1,3-Dimethylthiourea". Department of Chemistry, Supercomputer Institute, and the Army High Performance Computing Research Center, University of Minnesota, Minneapolis, MN. Department of Chemistry, Jackson State University, Jackson, MS Stanley Chen and Henry A. Kurtz "Calculations on Nonlinear Optical Properties of Small Interacting Molecules". Department of Chemistry, University of Memphis, Memphis, TN. James R. Cheeseman, Gary W. Trucks and Michael J. Frisch "A Comparison of Models for Calculating Magnetic Properties". Lorentzian, Inc., 140 Washington Avenue, North Haven, CT. Steven R. Davis and Baoan Yu: "Theoretical Investigation of the Catalytic Decomposition of Tetrafluoroethylene by Molecular Oxygen". Department of Chemistry, University of Mississippi, MS. Helena Dodziuk and Jerzy Leszczynski: "Ab Initio Hartree-Fock and Post-Hartree-Fock Study of Bicyclobutane and its Oxa-, Thia-, and Selenoderivatives". Polish Academy of Sciences, Institute of Organic Chemistry, Warsaw, Poland. Department of Chemistry, Jackson State University, Jackson, MS. Wiiliam H. Donovan: "Computational Characterization of the Radical obtained >From Fumaronitrile via Hydrogen Atom Abstraction". US Army Edgewood Research, Development & Engineering Center SCBRD-RTC, Bldg E-3160 Aberdeen Proving Ground, MD. C. Kubli Garfias, D. Martinez Uscanga, A. Luna Sanchez, E. Meza-Avina and Y. Hernandez-Romero and J. Mendieta : "AM1 and PM3 Study of Changes in the Electronic Structure of Androstenes After Systematic Addition of Functional Groups". Laboratory of Harmonal Chemistry. Biomedical Institute, Autonomous University of Mexico, Mexico University of Puebla, Mexico D. F. Sor Koon Goh and Alain St. Amant: "Frozen Localized Kohn-Sham Orbitals at the QM/MM Boundary in a Combined Quantum Mechanics/Molecular Mechanics Approach. Department of Chemistry, University of Ottawa, 10 Marie Curie, Ottawa, Ontario, K1N 6N5, Canada. Tracy P. Hamilton and Hui-Hsu Tsai: "Rotational Invariance in Hartree-Fock Force and Frequency Calculations". Department of Chemistry, University of Alabama at Birmingham, Birmingham, AL. Magdolna Hargittai and Istvan Hargittai: "Computed Versus Experimental Bond Lengths". Structural Chemistry Research Group of the Hungarian Academy of Sciences, Eotvos University, Budapest, Hungary. Budapest Technical University, Budapest, Hungary. Karl K. Irikura: "Structure and Thermochemistry of S2F10". Chemical kinetics and Thermodynamics Division, National Institute of Standards and Technology, Gaithersburg, MD. Yasuyuki Ishikawa and Konrad Koc: "Relativistic Many-Body Perturbation Theory for General Open-Shell Multiplet States". Department of Chemistry and the Chemical Physics Program, University of Puerto-Rico, San Juan, Puerto Rico, USA. Branko S. Jursic and Blaise LeBlanc: "An AM1 and DFT-AM1 Computational Study of Methyl Phenylpropiolate Addition to 1-Phenyl-3,4-Dimethylphosphole". Department of Chemistry, University of New Orleans, New Orleans, LA. Anatoli A. Korkin, Slawomir Berski, Jerzy Leszczynski, Frank Mark and Kurt Schaffner: "Ab Initio/DFT Studies on Biologically Important Pyrrolic Compounds. Hydrogen Bonding Phenomena and Vibrational Frequencies". Max-Planck-Institut Fur Strahlenchemie Postfach 101365, Germany. Institute of Chemistry, University of Wroclaw, Wroclaw, Poland. Department of Chemistry, Jackson State University, Jackson, MS. Pawel M. Kozlowski, Andrzej A. Jarzecki and Peter Pulay: "Ab Initio Vibrational Spectroscopy of Porphines". Department of Chemistry, University of Arkansas, Fayetteville, AR. Okuma E. Kasende, Krystyna Szczepaniak and Willis B. Person: "Hydrogen Bonding in Solid Guanine Derivatives. Vibrational Studies". Department of Chemistry, University of Florida, Gainesville, FL. Abdelnasar A. Khalil, Andrzej Nowek and Jerzy Leszczynski: "A Systematic Investigation of H2CO...X2 Complexes (X=F, Cl, Br). High Level Ab Initio Study". Deparmtent of Chemistry, Jackson State University, Jackson, MS. Istvan Kolossvary: "Information Theory and Electron Density". Department of Chemical Information Technology, Technical University of Budapest, H-1521 Budapest, Hungary. Anatoli A. Korkin, Jerzy Leszczynski, Vladimir V. Murashov and Paul v. R. Schleyer: "Trisilaallyl Cation and Related Si3H5+ Structures. Analogies and Divergencies With The Corresponding Carbon Species". Quantum Theory Project, University of Florida, Gainesville, FL. Department of Chemistry, Jackson State University, Jackson, MS. Department of Chemistry, Dalhousie University, Halifax, Canada Computer Chemistry Center, Institut fur Organische Chemie, Universitat Erlangen-Nurnberg, Germany. Henry A. Kurtz and Antonio M. Ferreira: "Solvent Effects in Hyperpolarizability Calculations". Department of Chemistry, University of Memphis, Memphis, TN. Koop Lammertsma and Tomohiko Ohwada: "Molecules with Wings". Department of Chemistry, University of Alabama at Birmingham, UAB Station, Birmingham, AL. Faculty of Pharmaceutical Sciences, University of Tokyo, Japan. Michael L. McKee: "Ab Initio Study of Diborane Hydrolysis". Department of Chemistry, Auburn University, Auburn, AL. Jeffery D. Madura: "Using UHBD to Study Biomolecular Interactions". University of South Alabama, Department of Chemistry, CH-223, Mobile, AL. Diwakar M. Pawar and Eric A. Noe: "Conformational Study of Cyclohexene Oxide". Department of Chemistry, Jackson State University, Jackson, MS. A. V. Titov and R. A. Mokarevich: "Combined Use of Effective Core Potential and One-Center Expansion Methods for Calculation of Electronic Sructure of Molecules with Heavy Atoms". St.-Petersburg Nuclear Physics Institute, Gatchina, St.-Petersburg District, Russia. Andrzej Wierzbicki: "Modeling Studies of Drugs Used in Treatment of Renal Stones". Department of Chemistry, University of South Alabama, Mobile, AL. DINNER/RECEPTION 7:15 PM - 9:30 PM Saturday November 4, 1995 CONTINENTAL BREAKFAST 8:00 AM - 9:00 AM REGISTRATION 8:30 AM - 11:00 AM MORNING SESSION 9:00 AM - 12:30 PM James F. Boggs Session Chairman, The University of Texas Vincent Ortiz "A Guide to Practical Propagator Calculations". Department of Chemistry, University of New Mexico, Albuquerque, NM. John Stanton "Overview of the Equation-of-Motion Coupled Cluster Method". Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, TX. COFFEE BREAK 10:30 AM - 11:00 AM Vincent B. McKoy: "Studies of Electron-Molecule Collisions on Highly Parallel Computers". Department of Chemistry, California Institute of Technology, Pasadena, CA. Adam Godzik: "Prediction of Protein Structure". Department of Molecular Biology, Cell Biology, and Chemistry, Scripps Research Institute, La Jolla, CA. LUNCH BREAK 12:30 PM - 2:00 PM AFTERNOON SESSION 2:00 PM - 6:00 PM Michael McKee Session Chairman, Auburn University Paul v. R. Schleyer: "Details of Neighboring Group Participation Revealed". Institut fur Organische Chemie der Friedrich-Alexander-Universitat Erlangen-Nurnberg, Erlangen, Germany. Kendall N. Houk: "Theoretical Studies of Aromatic Molecules: From Cn through Octapyyrroles". Department of Chemistry and Biochemistry, University of California, Los Angeles, CA. Andrew Komornicki: "Recent Developments and Applications of Density Functional Theory". Polyatomics Research Institue, Mountain View, CA. COFFEE BREAK 4:15 PM - 4:45 PM Second Poster Session 4:45 - 6:00 Edet F. Archibong and Richard Sullivan: "Molecular Structures of Some Group 13 Oxides". Department of Chemistry, Jackson STate University, Jackson, MS. Lionel Goodman and Ding Guo : "Understanding the Acetaldehyde Torsional Barrier by Natural Bond Orbital Analysis". Wright and Rieman Chemistry Laboratories, Rutgers University, New Brunswick, NJ. Magdolna Hargittai, Judit Molnar and Jerzy Leszczynski : "The Molecular Structure of Chromium Dichloride from MP2 Calculations, Study of Basis Set Effects". Structural Chemistry Research Group of the Hungarian Academy of Sciences, Eotvos University, Budapest, Hungary. Jackson State University, Jackson MS. R. E. Jetton, J. R. Nanney and C. A. L. Mahaffy: "The Prediction of the 13C NMR Spectra of Arenes Using Mathematical Modeling Techniques". Department of Mathematics, Auburn University, Montgomery, AL. Department of Chemistry, Auburn University, Montgomery, AL. Shunt Jones, Tim Beacham, Kamiti Harden, Lowell Agwarambo, Joan Q. Huang and Jerzy Leszczynski: "Experimental and Theoretical Ab Initio Study on the Epoxide Ring-Opening Reactions". Department of Chemistry, Tougaloo College, Tougsloo, MS. Department of Chemistry, Jackson State University, Jackson, MS. Branko S. Jursic and Don Coupe: "Study of Isomerization of Bicyclo[6.1.0]nona-3,5-diene to Bicyclo[6.1.0]nona-2,4-diene by Ab Initio and Density Functional Gaussian-Type-Orbital Approach". Department of Chemistry, University of New Orleans, New Orleans, LA. J. Mareda: "Ab Initio Investigation of the Potential Energy Surface for 1-Bicyclo(3.1.1)Heptyl Cation". Department of Organic Chemistry, University of Geneva, Switzerland. Sam M. Mazhari, Ali Jabalameli, Richard H. Sullivan and Jeff Zubkowski: "Conformational Study of 4,4-Dimethyl-3-thiosemicarbazide by Ab Initio, X-Ray Crystallography and Nuclear Magnetic Resonance Spectroscopy". Department of Chemistry, Jackson State University, Jackson, MS. J. A. Montgomery, Jr., Joseph W. Ochterski and G. A. Petersson: "Complete Basis Set Model Chemistries". Lorentzian, Inc., North Haven, CT. Hall-Atwater Laboratories of Chemistry, Wesleyan University, Middletown, CT. N. S, Mosyagin, A. V. Titov and Z. Latajka: "Generalized Relativistic Effective Core Potential. guassian Expansions for Atoms Hg Through Rn". St. Petersburg Nuclear Physics Institute, Gatchina, St.Petersburg District, Russia. Institute of Chemistry, University of Wroclaw, Wroclaw, Poland. J. R. Nanney, R. E. Jetton and C. A. L. Mahaffy: "The Prediction of the 11B NMR Signal Positions of Trigonal Boranes Using Statistical Methods". Department of Mathematics, Auburn University at Montgomery, Montgomery, AL. Department of Chemistry, Auburn University at Montgomery, Montgomery, AL. Marcel Nooijen, R. Steven, S. Ajith Perera and Rodney J. Bartlett: "Partitioning Techniques and Perturbative Approximations in Equation-of-Motion Coupled Cluster Theory". University of Florida, Quantum Theory Project, Gainesville, FL. Rhonda Odom, Dana Miggins, Diwakar Pawar, Hugh Mark, Denise Elliott, Eric Noe and Bennie Brown: "Conformations of Cyclodecane and Monosubstituted Cyclodecanes". Department of Chemistry, Jackson State University, MS. Sharmila V. Pai, Cary F. Chabalowski and Betsy M. Rice: "A Comparative Study of Nonlocal Density Functional Theory and Ab Initio Methods: The Potential Energy surface of sym-Triazine Reactions". US Army Research Laboratory, Aberdeen Proving Ground, MD. Diwakar Pawar and Eric Noe: "Dynamic NMR Studies of Trans-Cyclodecene, Cis-Cyclodecene and Cis-Cyclodecene Oxide". Department of Chemistry, Jackson State University, Jackson, MS. Greg Pearl, Anders Broo and M. C. Zerner: "Application of the Hybrid QM/MM Procedure". Quantum Theory Project, University of Florida, Gainesville, FL. Morgan Ponder, Alan Long, Lester Williams, Tracy Hamilton and Don Muccio: "Ring Conformation of Model Compounds for Retinoids". Department of Chemistry, Samford Unversity, Birmingham, AL. Department of Chemistry, The University of Alabama at Birmingham, Birmingham, AL. B. Ramachandran, Jorg Senekowitsch and Robert E. Wyatt "A New Potential Surface for the Reaction O(3P) + HCl OH + Cl Department of Chemistry, Louisiana Tech University, Ruston, LA. College of Pharmacy, Idaho State University, Pocatello ID. Department of Chemistry and Biochemistry, University of Texas, Austin, TX. Rhonda Richardson, Andrzej Nowek and Jerzy Leszczynski: "Hartree-Fock and Post-Hartree-Fock Study on Molecular Structure and Properties of SPX/XSP (X=F, Cl, Br) Systems". Department of Chemistry, Jackson State University, Jackson, MS. Yu. V. Rubin, Jerzy Leszczynski and Yu. P. Blagoi: "An Experimental and Theoretical Study of Tautomerism in 4-Thiouracil and 6-Thioguanine". B. Verkin Institute for Low Temperature Physics and Enginnering, National Academy of Science, Kharkov, Ukraine. Jackson State University, Jackson, MS. Bidhan C. Saha and Charles A. Weatherford: "Electron Capture from Excited Alkalies by H+ at Low Energies". Department of Physics and FAMU/Army High Performance Computing Research Center, Florida A & M University, Tallahassee, FL. Peter R. Schreiner, Henry F. Schaefer III and Paul v. R. Schleyer: "Cation-Dihydrogen Complexes and Some Neutral Analogues". Center For Computational Quantum Chemistry, University of Georgia, Athens, GA. Institut fur Organische Chemie der Friedrich-Alexander-Universitat Erlangen-Nurnberg Erlangen, Germany. Rashad Sims, Andrzej Nowek and Jerzy Leszczynski: "Potential Energy Surfaces of H2GeO and H2GeS. High Level Ab Initio Study". Department of Chemistry, Jackson State University, Jackson MS. James A. Snyder and Edwin D. Stevens: "Quantum Mechanical Constraints For a Least Squares Type Refinement of Molecular Wavefunctions from X-Ray Diffraction Data". Department of Chemistry, University of New Orleans, LA. Jiri Sponer, Jerzy Leszczynski and Pavel Hobza: "Hydrogen Bonding and Stacking Interactions of DNA Bases: Their Origin and Relative Strength". J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic. Department of Chemistry, Jackson State University, Jackson, MS. Jefforey Stafford, Diwakar Pawar, Abdelnaser A. Khalil, Denise Hooks, Kenneth Collins, Tijuana Elliot and Eric A. Noe: "Conformations of N-Substituted Amides". Department of Chemistry, Jackson State University, Jackson, MS. Krassimir K. Stavrev, T. Tamm and M. C. Zerner: "Improved PCM-Type Model for the Description of Solvent Effects". Quantum Theory Project, University of Florida, Gainesville, FL. A. V. Titov and N. S. Mosyagin: "Generalized Relativistic Effective Core Potential. Theoretical Grounds". Petersburg Nuclear Physics Institute, Gatchina, St.-Petersburg District, Russia. I. A. Topol, R. E. Cachau, Y. Abashkin, L. Young, S. K. Burt, and J. W. Erickson: "Proposed Mechanisms of Peptide Bond Cleavage in Aspartic Proteases - Do They Work"? Structural Biochemistry Program, Frederick Biomedical Supercoomputing Center, PRI/Dyn Corp., National Cancer Institute - Frederick Cancer Research and Development Center, F rederick, MD. Gary W. Trucks and M. J. Frisch: "Fully-Direct Analytic Second Derivatives of Excited States: Configuration Interaction Singles Theory and Application". Lorentzian Inc., North Haven, CT. Hui-hsu Tsai, Tracy P. Hamilton, Jyh-hsin M. Tsai and Joseph S. Beckman: "Ab Initio Studies of Peroxynitrite Anion-Water Complexes". Departments of Chemistry, Physics and Anaesthesiology, The University of Alabama at Birmingham, Birmingham, AL. University of Minnesota, Minneapolis, MN. Jan Urban, Jozef Tino, Igor Koren and Pavol Mach: "Calculation of Rotational Barriers in Amorphous Polymers". Polymer Institute, Slovak Academy of Sciences, Bratislova, Slovakia. Comenius University, Faculty of Mathematics and Physics, Department of Biophysics and Chemical Physics, Bratislova, Slovakia. Ramaiyer Venkatraman, Andrzej Nowek and Jerzy Leszczynski: "Existence of Two Distinct Isomeric Forms of Me(OH)SiCH2. A Theoretical Confirmation". Department of Chemistry, Jackson State University, Jackson, MS. Aaron B. Weber and Edward A. Salter: "Stability of Cyclotriphosphane". Department of Chemistry, Spring Hill College, Mobile, AL. K. Wolinski, P. M. Kozlowski, J. F. Hinton, P. Pulay: "Ab Initio GIAO Chemical Shift Calculations for Amino Acids". Department of Chemistry, University of Arkansas, Fayetteville, AR. Andrzej Wierzbicki, Norris W. Hoffman, Jeffry D. Madura, Edward A. Salter and Margaret S. ValLoock: "Density Functional Theory Structural Investigations of Rhodium (I) Vaska Complexes". Computer Chemistry Center, Institut fur Organische Chemie, Universitat Erlangen-Nurnberg, Henkestr, Germany. Center of Computational Quantum Chemistry, University of Georgia, Athens, GA. Department of Chemistry, University of South Alabama, Mobile, AL. Department of chemistry, Spring Hill College, Mobile, AL. Danny H. L. Yau and Kwong-Yu Chan: "Monte Carlo Simulation of Hard Sphere Mixtures". Department of Chemistry, The University of Hong Kong, Pokfulam, Hong Kong. Zing-Yue Yeh, Debbie B. Saebo and Sevin Saebo: "Theoretical Studies of Thermotropic Liquid Crystalline Polymers". Department of Chemistry, Mississippi State University, MS. COCKTAILS 6:30 - 7:30 BANQUET 7:30 - 9:30 Banquet Speaker: Dr. Tayfun Tezduyar Director, Army High Performance Computing Research Center Registration form: 4th Conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY NOVEMBER 3 & 4, 1995, Jackson, Mississippi 1. NAME: MAILING ADDRESS TELEPHONE: FAX: E-MAIL: 2. If you wish to present a poster, please indicate the title below. All abstracts are due October 10, 1995 (up to 4 pages in length, presenting author underlined, photo-ready quality, in duplicate) to ensure publication in the Conference Materials. TITLE: AUTHORS: 3. Conference materials, special issue of the "STRUCTURAL CHEMISTRY", banquet and reception fee, all meals from breakfast on Friday through dinner on Saturday, cofee and refreshments are included per paid participant. Make checks payable to : Conference on "Current Trends in Computational Chemistry" in accord with the fee structure listed below. Registration fee before September 15, 1995, $125.00 $------- Registration fee thereafter, $ 175.00 $------- Registration fee at student discount, $50.00 $------- 5. HOUSING: The organizers will not make housing reservations. In order to reserve a room at a special conference rate of $50.00-$60.00 per room call Holiday Inn of Vicksburg, 3330 Clay Street, Vicksburg, Ms-39180. Phone (601)636-4551, Fax:(601)636-4552. The reservation should be arranged with the Holiday Inn before October 15, 1995. I do ------- do not ------- plan to stay at the conference hotel. I do ------- do not ------- plan submit a paper to the special issue of "THEOCHEM" ----------------- signature Please type all entries and return to Jerzy Leszczynski, Department of Chemistry, Jackson State University. P.O.Box 17910, Jackson, MS 39217.