From cdac.ernet.in!gadre@parcom.ernet.in Tue Jan 23 06:21:25 1996 Received: from sangam.ncst.ernet.in for cdac.ernet.in!gadre@parcom.ernet.in by www.ccl.net (8.6.10/950822.1) id GAA09659; Tue, 23 Jan 1996 06:15:05 -0500 Received: from parcom.UUCP (uucp@localhost) by sangam.ncst.ernet.in (8.6.12/8.6.6) with UUCP id QAA07091 for CHEMISTRY@www.ccl.net; Tue, 23 Jan 1996 16:46:21 +0530 Received: from parcom.UUCP by iucaa (4.1/SMI-4.1) id AA08289; Tue, 23 Jan 96 15:19:56+050 Received: by parcom.cdac.ernet.in (4.1/SMI-4.1) id AA20957; Tue Jan 23 14:49:15 1996 (GMT + 0530) Date: Tue Jan 23 14:49:15 1996 (GMT + 0530) From: gadre@cdac.ernet.in Message-Id: <9601230919.AA20957@parcom.cdac.ernet.in> To: CHEMISTRY@www.ccl.net Subject: Geometry optimization : Subroutines available Dear Sirs : We are interested in comparing and contrasting performance of various subroutines used for geometry optimization (in quantum chemistry). Please share with us the information on the nonlinear optimization routines used by you, literature reference for the same, whether it is a public domain software, whether it uses gradients...etc. Many thanks and wishes for a happy 1996! ...................................................Shridhar Gadre January 23, 1996. From didier@pharma.ethz.ch Tue Jan 23 07:45:32 1996 Received: from pharma6.ethz.ch for didier@pharma.ethz.ch by www.ccl.net (8.6.10/950822.1) id HAA10004; Tue, 23 Jan 1996 07:32:34 -0500 Received: from pharma53 ([130.60.204.236]) by pharma6.ethz.ch with SMTP id AA12859 (5.65c/IDA-1.4.4 for ); Tue, 23 Jan 1996 13:13:59 GMT Date: Tue, 23 Jan 1996 13:13:59 GMT Message-Id: <199601231313.AA12859@pharma6.ethz.ch> X-Sender: didier@pharma6.ethz.ch X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable To: chemistry@www.ccl.net, chem-mod%mailbase@ac.uk, dibug@comp.bioz.unibas.ch, hyperchem@hyper.com, isisforum-l@mdli.com, mmodinfo@uoft02.utoledo.edu, pmd@cumbnd.bioc.columbia.edu, quanta-l@msi.com, sybyl@extreme.chem.rpi.edu, anchodd@cc.utas.edu.au, mmodlist@chem.iupui.edu From: Didier Rognan Subject: Second Swiss Course on Medicinal Chemistry Second Swiss Course on Medicinal Chemistry 6-11 October 1996, Leysin, Switzerland organized by the Section of Medicinal Chemistry of the New Swiss Chemical Society SCOPE OF THE COURSE The course on medicinal chemistry offers to young scientists with a few years of experience in the pharmaceutical industry and interested Ph.D. students a broad overview of disciplines involved in modern preclinical drug research. The development of integrative abilities is a prerequisite to function in todays multidisciplinary drug discovery teams. The course is set up for synthetic organic chemists, as well as biologists and pharmacologists and those involved in drug design and the physicochemical characterization of biologically active compounds. Active participation by the participants in tutorials and the presentation of three case histories are important parts of the course. PROGRAMME AND LECTURERS=09 What is medicinal chemistry? Prof. B. Testa (Uni. Lausanne, CH) =09 Molecular & Cell Biology=09 What are the targets for the medicinal chemist Dr. W. Schilling (Ciba, Basle - CH) Introduction to molecular biology Prof. T.H. Schwartz (Uni. Copenhagen, DK) Integration of molecular biology with medicinal chemistry Prof. T.H. Schwartz (Uni. Copenhagen, DK) Introduction to molecular immunology Dr. J.-Y. Bonnefoy (Glaxo, Geneva - CH) =09 Lead Finding & Development=09 Lead discovery Dr. M. Sills (Ciba, Summit - USA) Introduction to combinatorial chemistry Dr. E. Feder (Ciba, Basle- CH) Developing a lead Dr. D. Roberts (Zeneca, Macclesfield - UK) Patents and regulatory apects Dr. R. Ross (Sandoz, Basle - CH) =09 Pharmacodynamics=09 Principles of pharmacological assays Prof. H. M=F6hler (Uni. Z=FCrich, CH) Ion channels as drug targets Prof. U. Quast (Uni. T=FCbingen, D) =09 Phamacokinetics, Toxicology & Drug Delivery=09 Introduction to pharmacokinetics Prof. H. Spahn-Langguth (Uni. Halle, D) Introduction to drug metabolism Prof. B. Testa (Uni. Lausanne, CH) Introduction to molecular toxicoloy Prof. N.P.E. Vermeulen (Uni. Leiden, NL)= =20 Formulation and drug delivery Prof. D. Crommelin (Uni. Utrecht, NL) =09 Molecular Design & Lead Optimization=09 Physicochemical concepts and drug absorption Dr. H. van de Waterbeemd (Roche, Basle - CH) Molecular modeling Prof. G. Folkers (ETH Z=FCrich, CH) Computer-assisted lead optimization Prof. H. Kubinyi (BASF, Ludwigshafen -= D) =09 Case Histories=09 Development of aromatase inhibitors Prof. A. Bhatnagar (Ciba, Basle - CH) The story of LESCOL Dr. F. Kathawala (Sandoz, East Hanover - USA) Development of INVIRASE Dr. J. Lawton (Roche, Welwyn - UK) =09 ORGANIZATION Prof. Gerd Folkers (ETHZ, chairman), Dr. H. van de Waterbeemd (Roche, vice-chairman)=20 Dr. W. Froestl (Ciba), Dr. R. Jakob-Roetne (Roche), Dr. D. Rognan (ETHZ), Prof. B. Testa (Uni. Lausanne), Dr. R. Wenger (Sandoz) WORLD WIDE WEB A description of the course including programme, location, accomodation facilities and registration form can be found at the following URL: http://www.pharma.ethz.ch/leysin PRACTICAL INFORMATIONS Location The course will be held at the Classic Hotel in Leysin, Switzerland. In the heart of the =93Alpes Vaudoises=93 and within easy reach of the towns of the Lake Geneva Region, Leysin is the perfect answer to the wishes and expectations of all those who love nature, winter and summer sports, walks, good food, the opportunity to meet interesting people, relaxation. =09 =09 Hotel The Classic is the largest hotel in Leysin, within the spirit of the resort. It offers a large array of single and double rooms, bars, restaurants, terrace, auditorium/cinema, gastronomic events. Registration fees=09 The individual fee of Sfr 2500,- includes hotel accomodation with breakfast, course documentation, coffee breaks, lunches and dinner. Students pay a special price of only SFr 250,- (please include justification to your registration) Registration The registration form should be returned before the end of April 1996. The course is limited to about 60 participants. Confirmation and payment instructions will be sent to all accepted participants. Late registrations after May 1st 1996 will require 10% additional fee.=09 =09 Arrival=09 Sunday October 11, 1996 in the afternoon. Welcome drink at 6 p.m. Language The official language of the course is English.=09 =09 ". . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .=20 REGISTRATION FORM Second Swiss Course on Medicinal Chemistry (6-11 October 1996, Leysin, Switzerland) Name . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . =20 Organization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Address . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .=20 Zip Code . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . City . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Country . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Present function . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .=20 Tel: . . . . . . . . . . . . . . . . . . . . . Fax: . . . . . . . . . . . . . . . . . . . . . E-mail: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Signature . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Date . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Please return this form to:=20 Prof. Gerd Folkers, Dpt. of Pharmacy - ETH Wintherturerstrasse 190- CH-8057 Z=FCrich, Switzerland Tel. +41.1.257 60 60, Fax: +41.1.262 15 80, E-mail: folkers@pharma.ethz.ch Payments should be made to: Bankaccount 0061-867802-80-1 of Cr=E9dit Suisse Claraplatz, CH-4005 Basel, Switzerland. (Ref: Swiss Med Chem) ----------------------------------------------------------- Dr. Didier Rognan Department of Pharmacy - ETH Winterthurerstr.190, Room I17M50 CH-8057 Zuerich phone:+41.1.257 60 63 fax: +41.1.262 15 80 email: didier@pharma.ethz.ch www: http://www.pharma.ethz.ch/~didier ----------------------------------------------------------- From didier@pharma.ethz.ch Tue Jan 23 08:06:27 1996 Received: from pharma6.ethz.ch for didier@pharma.ethz.ch by www.ccl.net (8.6.10/950822.1) id HAA10158; Tue, 23 Jan 1996 07:53:47 -0500 Received: from pharma53 ([130.60.204.236]) by pharma6.ethz.ch with SMTP id AA12859 (5.65c/IDA-1.4.4); Tue, 23 Jan 1996 13:13:59 GMT Date: Tue, 23 Jan 1996 13:13:59 GMT Message-Id: <199601231313.AA12859@pharma6.ethz.ch> X-Sender: didier@pharma6.ethz.ch X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable To: chemistry@www.ccl.net, chem-mod%mailbase@ac.uk, dibug@comp.bioz.unibas.ch, hyperchem@hyper.com, isisforum-l@mdli.com, mmodinfo@uoft02.utoledo.edu, pmd@cumbnd.bioc.columbia.edu, quanta-l@msi.com, sybyl@extreme.chem.rpi.edu, anchodd@cc.utas.edu.au, mmodlist@chem.iupui.edu From: Didier Rognan Subject: Second Swiss Course on Medicinal Chemistry Second Swiss Course on Medicinal Chemistry 6-11 October 1996, Leysin, Switzerland organized by the Section of Medicinal Chemistry of the New Swiss Chemical Society SCOPE OF THE COURSE The course on medicinal chemistry offers to young scientists with a few years of experience in the pharmaceutical industry and interested Ph.D. students a broad overview of disciplines involved in modern preclinical drug research. The development of integrative abilities is a prerequisite to function in todays multidisciplinary drug discovery teams. The course is set up for synthetic organic chemists, as well as biologists and pharmacologists and those involved in drug design and the physicochemical characterization of biologically active compounds. Active participation by the participants in tutorials and the presentation of three case histories are important parts of the course. PROGRAMME AND LECTURERS=09 What is medicinal chemistry? Prof. B. Testa (Uni. Lausanne, CH) =09 Molecular & Cell Biology=09 What are the targets for the medicinal chemist Dr. W. Schilling (Ciba, Basle - CH) Introduction to molecular biology Prof. T.H. Schwartz (Uni. Copenhagen, DK) Integration of molecular biology with medicinal chemistry Prof. T.H. Schwartz (Uni. Copenhagen, DK) Introduction to molecular immunology Dr. J.-Y. Bonnefoy (Glaxo, Geneva - CH) =09 Lead Finding & Development=09 Lead discovery Dr. M. Sills (Ciba, Summit - USA) Introduction to combinatorial chemistry Dr. E. Feder (Ciba, Basle- CH) Developing a lead Dr. D. Roberts (Zeneca, Macclesfield - UK) Patents and regulatory apects Dr. R. Ross (Sandoz, Basle - CH) =09 Pharmacodynamics=09 Principles of pharmacological assays Prof. H. M=F6hler (Uni. Z=FCrich, CH) Ion channels as drug targets Prof. U. Quast (Uni. T=FCbingen, D) =09 Phamacokinetics, Toxicology & Drug Delivery=09 Introduction to pharmacokinetics Prof. H. Spahn-Langguth (Uni. Halle, D) Introduction to drug metabolism Prof. B. Testa (Uni. Lausanne, CH) Introduction to molecular toxicoloy Prof. N.P.E. Vermeulen (Uni. Leiden, NL)= =20 Formulation and drug delivery Prof. D. Crommelin (Uni. Utrecht, NL) =09 Molecular Design & Lead Optimization=09 Physicochemical concepts and drug absorption Dr. H. van de Waterbeemd (Roche, Basle - CH) Molecular modeling Prof. G. Folkers (ETH Z=FCrich, CH) Computer-assisted lead optimization Prof. H. Kubinyi (BASF, Ludwigshafen -= D) =09 Case Histories=09 Development of aromatase inhibitors Prof. A. Bhatnagar (Ciba, Basle - CH) The story of LESCOL Dr. F. Kathawala (Sandoz, East Hanover - USA) Development of INVIRASE Dr. J. Lawton (Roche, Welwyn - UK) =09 ORGANIZATION Prof. Gerd Folkers (ETHZ, chairman), Dr. H. van de Waterbeemd (Roche, vice-chairman)=20 Dr. W. Froestl (Ciba), Dr. R. Jakob-Roetne (Roche), Dr. D. Rognan (ETHZ), Prof. B. Testa (Uni. Lausanne), Dr. R. Wenger (Sandoz) WORLD WIDE WEB A description of the course including programme, location, accomodation facilities and registration form can be found at the following URL: http://www.pharma.ethz.ch/leysin PRACTICAL INFORMATIONS Location The course will be held at the Classic Hotel in Leysin, Switzerland. In the heart of the =93Alpes Vaudoises=93 and within easy reach of the towns of the Lake Geneva Region, Leysin is the perfect answer to the wishes and expectations of all those who love nature, winter and summer sports, walks, good food, the opportunity to meet interesting people, relaxation. =09 =09 Hotel The Classic is the largest hotel in Leysin, within the spirit of the resort. It offers a large array of single and double rooms, bars, restaurants, terrace, auditorium/cinema, gastronomic events. Registration fees=09 The individual fee of Sfr 2500,- includes hotel accomodation with breakfast, course documentation, coffee breaks, lunches and dinner. Students pay a special price of only SFr 250,- (please include justification to your registration) Registration The registration form should be returned before the end of April 1996. The course is limited to about 60 participants. Confirmation and payment instructions will be sent to all accepted participants. Late registrations after May 1st 1996 will require 10% additional fee.=09 =09 Arrival=09 Sunday October 11, 1996 in the afternoon. Welcome drink at 6 p.m. Language The official language of the course is English.=09 =09 ". . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .=20 REGISTRATION FORM Second Swiss Course on Medicinal Chemistry (6-11 October 1996, Leysin, Switzerland) Name . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . =20 Organization . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Address . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .=20 Zip Code . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . City . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Country . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Present function . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .=20 Tel: . . . . . . . . . . . . . . . . . . . . . Fax: . . . . . . . . . . . . . . . . . . . . . E-mail: . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Signature . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Date . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Please return this form to:=20 Prof. Gerd Folkers, Dpt. of Pharmacy - ETH Wintherturerstrasse 190- CH-8057 Z=FCrich, Switzerland Tel. +41.1.257 60 60, Fax: +41.1.262 15 80, E-mail: folkers@pharma.ethz.ch Payments should be made to: Bankaccount 0061-867802-80-1 of Cr=E9dit Suisse Claraplatz, CH-4005 Basel, Switzerland. (Ref: Swiss Med Chem) ----------------------------------------------------------- Dr. Didier Rognan Department of Pharmacy - ETH Winterthurerstr.190, Room I17M50 CH-8057 Zuerich phone:+41.1.257 60 63 fax: +41.1.262 15 80 email: didier@pharma.ethz.ch www: http://www.pharma.ethz.ch/~didier ----------------------------------------------------------- From smb@smb.chem.niu.edu Tue Jan 23 12:36:30 1996 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.6.10/950822.1) id MAA14130; Tue, 23 Jan 1996 12:27:23 -0500 Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA25346 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@www.ccl.net>); Tue, 23 Jan 1996 11:27:20 -0600 Received: from smb.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:chminf-l@iubvm.ucs.indiana.edu) id AA02484; Tue, 23 Jan 96 12:21:49 -0600 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA29687; Tue, 23 Jan 96 12:21:48 -0600 Date: Tue, 23 Jan 96 12:21:48 -0600 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9601231821.AA29687@smb.chem.niu.edu> To: CHEMISTRY@www.ccl.net Subject: Proceedings of the 1st Electronic Comp Chem Conference Cc: chminf-l@iubvm.ucs.indiana.edu, smb@smb.chem.niu.edu I am pleased to announce that the Proceedings of the First electronic Computational Chemistry Conference (ECCC-1) are now available on CDROM. ECCC-1 was held in November 1994 entirely on the Internet, making use of the world-wide web for distribution of the papers and email was used for discussions. The conference covered all subdisciplines of computational chemistry - from ab initio to molecular dynamics to QSAR to drug design. The conference was truly international, drawing authors and participants >from over 30 countries. Serving as editors of the proceedings are Steven M. Bachrach, Northern Illinois University Donald B. Boyd, Indiana University-Purdue University at Indianapolis William Hase, Wayne State University Stephen K. Gray, Argonne National Laboratory Henry S. Rzepa, Imperial College The CDROM contains the papers and discussions of the meeting. All papers were peer-reviewed and are presented as web documents. The CDROM thereby captures the essense of the meeting, preserving both the scientific content and the medium employed. Chemical Abstracts will be abstracting this CDROM. The CDROM is compatible with both Windows and Macintosh operating systems. It will also run on most Unix workstations. A web browser is included on the disk for viewing the files, though an external browser can also be used. The CDROM is produced by ARInternet Corporation and sells for $89.95 plus shipping and handling ($3.95 in US, $19.95 overseas). Ordering information is available by contacting ARInternet in any of the following ways: phone: 1-800-459-7175; fax: 301-459-7174; e-mail: eccc1@ari.net; mail: 8201 Corporate Drive, Landover, MD 20785, USA; WWW: http://www.ari.net/chemlink/eccc-order.html. 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 D.Tilbrook@surrey.ac.uk Tue Jan 23 14:51:32 1996 Received: from mailb.surrey.ac.uk for D.Tilbrook@surrey.ac.uk by www.ccl.net (8.6.10/950822.1) id OAA16820; Tue, 23 Jan 1996 14:43:15 -0500 Message-Id: <199601231943.OAA16820@www.ccl.net> Received: from chemmcpc.chem.surrey.ac.uk by mailb.surrey.ac.uk with SMTP (PP); Tue, 23 Jan 1996 19:42:36 +0000 X-Sender: chp1dt@central.surrey.ac.uk X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 23 Jan 1996 20:42:50 +0000 To: CHEMISTRY@www.ccl.net From: D.Tilbrook@surrey.ac.uk (David A. Tilbrook) Subject: Vibrational Simulation from Molecular Dynamic Data. Cc: D.Tilbrook@surrey.ac.uk Dear CCL List, I have a problem with some data I am trying to analyse. I have carried out molecular dynamics calculations for some straight chain aliphatic compounds using the CFF93 force field. I can calculate the velocity auto-correlation function and from this I can work out the power spectrum by using a fast fourier transform. I presume that this spectrum includes ALL modes corresponding to correlated motion, ie. that BOTH Raman and normal IR vibrations are predicted. Now I need to find a method to identify the IR active and Raman active modes. As I understand it IR active modes correspond to vibrational transitions which give rise to a change in dipole moment. Now the dipole moment of a molecule can be calculated by its change in charge distribution multiplied by the change in internal coordinates. Correct? If so, does this mean that if I measure the on charge each atom using Q-equilibration and multiply this by the velocity for each atom for each frame of the dynamics trajectory that I will obtain a 'scaled' trajectory file which when processed by the velocity autocorrelation function and fourier transform will yield a scaled spectrum in the frequency domain which gives an indication of modes which result in a change in dipole moment? The charge could be used a a scalar as I would consider that the change in charge would act directly along the axis of atoms velocity. I am aware that errors in charge assignment could give some faults in thsi analysis but would it work in theory at least? I am plodding my way through the mathematics for a simple system presently and would welcome any comments or findings of other workers. I look forward to any comments you can make, Regards, David Tilbrook (chp1dt@surrey.ac.uk) From chpajt@bath.ac.uk Tue Jan 23 16:36:33 1996 Received: from goggins.bath.ac.uk for chpajt@bath.ac.uk by www.ccl.net (8.6.10/950822.1) id QAA19310; Tue, 23 Jan 1996 16:21:37 -0500 Received: from bath.ac.uk (actually host ss1.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Tue, 23 Jan 1996 21:11:53 +0000 Date: Tue, 23 Jan 1996 21:11:46 +0000 (GMT) From: A J Turner To: CHEMISTRY@www.ccl.net cc: I H Williams , psh@dl.ac.uk Subject: M: Gradients not coming down Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all I have been trying to obtain vibrational spectra from Mopac93 for glucosides - using both gas phase and cosmo (water) calculation. I have encountered the following. If I use AM1 LET GNORM=0.0001 PRECISE ??EPS=78.4?? GRADIENTS On some of the structures - both gas phase and cosmo - the minimiser fails saying that a line search has failed to find a lower energy twice in a row or that it failed to find a lower energy even though cos has just been reset. Now the final point gradients are printed out with most bond gradients in the order or 0.1-5 Kcal/mol. Can anyone advise on how o get this down to a respectably low figure? I have tried analyt - it makes no difference. EF gives - geometery effectively converged - when the gnorm is still up!! Thanks Alex +--------------------------------------------------+ |Alternate E-mail A.J.Turner@Bath.ac.uk | |www home @ http://www.bath.ac.uk/~chpajt/home.html| +--------------------------------------------------+ From xiaopeng@astro.ocis.temple.edu Tue Jan 23 17:36:34 1996 Received: from astro.ocis.temple.edu for xiaopeng@astro.ocis.temple.edu by www.ccl.net (8.6.10/950822.1) id RAA20500; Tue, 23 Jan 1996 17:30:15 -0500 Received: (from xiaopeng@localhost) by astro.ocis.temple.edu (8.7.1/8.7.1) id RAA12907; Tue, 23 Jan 1996 17:29:48 -0500 (EST) Date: Tue, 23 Jan 1996 17:29:47 -0500 (EST) From: Peking To: ccl Subject: summary of Gaussian TS optimization Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, A few days ago, I asked how to overcome the problem of "wrong number of eigenvalue" when doing TS optimization. Thanks to: Bill Laidig, Dave Close, Qiang Cui, James W Gauld, Cory C Pye, Hutschka Francois, Sanne Schroeder Glad, Uli Salzner, Kerwin, Kzhang and Rohit Batra. for their help. Altogether, answers are 2 way, one is to use "noeigentest" option in the TS optimization and another is to use "ef" option. Thanks again for the help! xiaopeng ======================================================= Chemistry Graduate student 215-2047149(office) 215-5357188(home) xiaopeng@astro.ocis.temple.edu ====================================================== From owner-chemistry@ccl.net Tue Jan 23 20:06:36 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id TAA23178; Tue, 23 Jan 1996 19:56:47 -0500 Received: from cosy.utmb.edu for bruce@cosy.utmb.edu by bedrock.ccl.net (8.7.1/950822.1) id TAA18155; Tue, 23 Jan 1996 19:56:41 -0500 (EST) Received: by cosy.utmb.edu (940816.SGI.8.6.9/940406.SGI.AUTO) for CHEMISTRY@ccl.net id TAA25825; Tue, 23 Jan 1996 19:01:46 -0600 Date: Tue, 23 Jan 1996 19:01:46 -0600 From: bruce@cosy.utmb.edu (Bruce A. Luxon) Message-Id: <199601240101.TAA25825@cosy.utmb.edu> To: CHEMISTRY@ccl.net Subject: Structural Biology Symposium STRUCTURAL BIOLOGY SYMPOSIUM UNIVERSITY OF TEXAS MEDICAL BRANCH AT GALVESTON MARCH 1-3, 1996 Dear Colleague: As we announce the establishment of the Structural Biology Program at the University of Texas Medical Branch, we would like to invite you and your colleagues to join us in our inaugural celebration by participating in our Structural Biology Symposium scheduled for March 1-3, 1996. This meeting will bring together scientists who are interested in applying insights from structural biology and solution thermodynamics to solve biological and biomedical problems. The speakers at the symposium are distinguished researchers from a wide spectrum of scientififc disciplines. If you are planning to attend the Symposium, please inform us of your coming as well as who may be accompanying you by no later than February 20th. Furthermore, if you intend to participate in the poster session, or wish to present a talk in the satellite Sunday afternoon NMR Workshop offered in collaboration with Varian Instruments, all abstracts must be received no later than February 20th as well. Regarding accomodations for the event, a block of rooms has been reserved for Symposium attendants at the beachfront Hotel Galvez. However, prior to your arrival in Galveston it is necessary that you fill out the hotel form provided below to guarantee a reserved room. Although there is no registration fee, $50 will be assessed for those who wish to optionally participate in the Friday reception, Saturday lunch and dinner banquet, and Sunday brunch. Please make all payments made out to UTMB. In addition, checks will be the only form of payment accepted. Send all inquiries and responses to: Jacqueline Luxon; Administrative Secretary ADDRESS: Sealy Center for Structural Biology Dept. for Human Biological Chemistry and Genetics University of Texas Medical Branch Galveston, TX. 77555-1157 PHONE: (409)747-6800 FAX: (409)747-6850 EMAIL: jacky@nmr.utmb.edu Thank you, and we look forward to your participation in the Symposium. UTMB Symposium Organizing Committee: D. Wayne Bolen Werner Braun Wlodzimierz M. Bujalowski Edmund W. Czerwinski Robert Fox David G. Gorenstein James C. Lee Bruce A. Luxon Jan F. Post Stanley Watowich ---------------------------------------------------------------------- Symposium Information and Registration Information and the registration and hotel forms may also be found on the Sealy Center for Structural Biology server- URL http://www.scsb.utmb.edu:90/ You may also e-mail or print the registration and hotel forms below and send them to Jacqueline Luxon at the above address. ---------------------------------------------------------------------- CALL FOR ABSTRACTS, HOTEL AND REGISTRATION FORMS DEADLINE FOR THE SUBMISSION OF ABSTRACTS: FEBRUARY 20, 1996 --------------------------------------------------------------------- PRELIMINARY SCHEDULE _______________________________________________________________________________ FRIDAY, MARCH 1, 1996 _______________________________________________________________________________ 3:00 P.M. - 4.00 P.M. Registration Levin Hall 4:00 P.M. Opening Remarks Levin Hall President Thomas James - UTMB 4:15 P.M. Plenary Lecture Levin Hall Frederic Richards - Yale "The Structure of Proteins - Change in Dogma with Time" 6:00 P.M. - 7:30 P.M. Reception Hotel Galvez ________________________________________________________________________________ SATURDAY, MARCH 2, 1996 ________________________________________________________________________________ 9:00 A.M. - 9:50 A.M. Angela Gronenborn - NIH Levin Hall "Structure of Protein-DNA COmplexes: Intercalation, DNA Bending and Transcriptional Control" 9:50 A.M. - 10:40 A.M. Donald Wiley - Harvard Levin Hall "Structural Biology of Cellular Immunity" 10:40 A.M. - 11:10 A.M. Break & Posters Levin Hall 11:10 A.M. - 12:00 noon Robert L. Baldwin - Stanford Levin Hall "The Molten Globule Intermediate of an Apomyoglobin" 12:00 noon - 12:30 P.M. Werner Braun - UTMB Levin Hall "Self-Correcting Distance Geometry: A New Method for Protein Modeling and NMR Determination" 12:30 P.M. - 2:00 P.M. Lunch and visit to the NMR Center Dockside Blg. 2:00 P.M. - 2:50 P.M. Florante Quiocho - Baylor Levin Hall "Molecular Recognition by Proteins: From the Stringent to the very Loose" 2:50 P.M. - 3:40 P.M. Thomas James - University of Levin Hall California - San Francisco "Nucleic Acid Structure and Dynamics" 3:40 P.M. - 4:00 P.M. Break 4:00 P.M. - 4:50 P.M. Gary Ackers - Washington U. Levin Hall "The Intermediates of Hemoglobin Cooperativity Provide Striking New Insights into Allostery" 4:50 P.M. - 5:20 P.M. Robert Fox - UTMB Levin Hall "SH3 Domain Peptide Recognition" 5:20 P.M. - 6:30 P.M. Poster and Reception Levin Hall 7:30 P.M. Banquet Hotel Galvez ________________________________________________________________________________ SUNDAY, MARCH 3, 1996 ________________________________________________________________________________ 10:00 A.M. - 12:00 noon Discussion - Brunch Dockside Blg. "Future Directions of Strctural Biology" ALL SPEAKERS WILL SERVE AS PANEL MEMBERS 12:00 noon - 1:00 P.M. Break NMR Techniques Workshop Dockside Blg. (In Cooperation with Varian Instruments) 1:00 P.M. - 2:00 P.M. George Gray - Varian Instruments Dockside Blg. "Recent Advances in NMR Technology for Biomolecular NMR" 2:00 P.M. - 2:30 P.M. Shanmin Zhang - UTMB Dockside Blg. "Suppression of Radiation Damping During Acquisition" 2:30 P.M. - 4:00 P.M. Additional short contributions Dockside Blg. 4:00 P.M. - 5:00 P.M. Applicaitons on Varian/Oxford 600 Dockside Blg. and 750 Unity Plus and Varian/HARC 400 MHz Unity PLus systems with George Gray and NMR Center staff ---------------------------------------------------------------------- CLIMATE The weather in Galveston, a resort island off the Texas coast near Houston, in March is warm with average temperatures ranging from a low of 55 degrees to a high of 75 degrees. ---------------------------------------------------------------------- TRAVEL AND ACCOMMODATION Hotel space has been reserved at the Hotel Galvez, however, to insure conference rates, arrangements must be made by February 8th: Rate: $65/Single, $85/Double $95/Triple & Quad, $175/Deluxe Suites FOR RESERVATIONS CALL: 1-800-392-4285 ---------------------------------------------------------------------- COSTS: Payment of $50.00 total for optional receptions, lunches and dinners should be made to University of Texas Medical Branch by February 20th. Please, payment by checks only. ---------------------------------------------------------------------- STRUCTURAL BIOLOGY SYMPOSIUM, UNIVERSITY OF TEXAS MEDICAL BRANCH AT GALVESTON MARCH 1-3, 1996 REGISTRATION FORM NAME:________________________________________________________________________ WORK ADDRESS:________________________________________________________________ INSTITUTION NAME:____________________________________________________________ INSTITUTION NAME:____________________________________________________________ CITY:__________________________________STATE:_____________ZIP CODE:__________ OFFICE PHONE:____________________FAX NUMBER:_________________________________ EMAIL ADDRESS:_______________________________________________________________ CHECK THOSE WHICH APPLY: ______Enclosed is my check for $50.00. ______I will be participating in the Symposium on: FRIDAY_________ SATURDAY_______ SUNDAY_________ ______I will be participating in the poster session and have included a copy of my abstract. ---------------------------------------------------------------------- HOTEL REGISTRATION FORM NAME:________________________________________________________________________ WORK ADDRESS:________________________________________________________________ INSTITUTION NAME:____________________________________________________________ CITY:__________________________________STATE:_____________ZIP CODE:__________ OFFICE PHONE:____________________FAX NUMBER:_________________________________ EMAIL ADDRESS:_______________________________________________________________ ARRIVAL DATE:_____________________DEPARTURE DATE:____________________________ FOR ARRIVALS LATER THAN 6:00 P.M., A CREDIT CARD NUMBER IS NEEDED CREDIT CARD (i.e. type)______________________________________________________ CREDIT CARD ACCT. #_______________________________________EXP. DATE__________ ACCOMMODATION DESIRED: ________SINGLE ACCOMMODATIONS $65.00/NIGHT ________DOUBLE ACCOMMODATIONS $85.00/NIGHT ________TRIPLE AND QUAD ACCOMODATIONS $95.00/NIGHT ________DELUXE SUITES $175.00/NIGHT PLEASE NOTE: TO INSURE CONFERENCE RATES, RESERVATIONS MUST BE MADE NO LATER THAN 2/8/96 ----------------------------------------------------------------------------- Please complete and return the conference registration form and/or hotel registration form, together with your payment, to: Jacqueline Luxon; Administrative Secretary ADDRESS: Sealy Center for Structural Biology Dept. for Human Biological Chemistry and Genetics University of Texas Medical Branch Galveston, TX. 77555-1157 PHONE: (409)747-6800 FAX: (409)747-6850 EMAIL: jacky@nmr.utmb.edu ----------------------------------------------- David Gorenstein Director, Sealy Center for Structural Biology Professor, Dept. of Human Biological Chemistry and Genetics University of Texas Medical Branch Galveston, TX 77555-1157 Office: (409) 747 6801 Main Office/Voice Mail: (409) 747 6800 Fax: (409) 747 6850 E-MAIL ADDRESS: david@nmr.utmb.edu http://www.nmr.utmb.edu/ *=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-* * Bruce A. Luxon, Ph.D * * Assistant Professor * * Sealy Center for Structural Biology U * Dept. of Human Biological Chemistry & Genetics T * University of Texas Medical Branch M * Galveston, TX 77555-1157 B * * * (409)747-6802; Fax (409)747-6850 * * bruce@nmr.utmb.edu http://www.nmr.utmb.edu/ * *=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-* From Jim.Macmillan@uni.edu Tue Jan 23 21:06:36 1996 Received: from viper.uni.edu for Jim.Macmillan@uni.edu by www.ccl.net (8.6.10/950822.1) id UAA23725; Tue, 23 Jan 1996 20:59:55 -0500 Received: from macmillan.chem.uni.edu by uni.edu (PMDF V5.0-4 #12290) id <01I0CHLW5AR48ZDZ6L@uni.edu> for chemistry@www.ccl.net; Tue, 23 Jan 1996 10:32:12 -0500 (CDT) Date: Tue, 23 Jan 1996 10:28:29 -0800 From: "James G. Macmillan" Subject: WANTED: Summer Undergraduate Research Program Annoucements To: chemistry@www.ccl.net Message-id: <310528CD.70@uni.edu> Organization: University of Northern Iowa MIME-version: 1.0 X-Mailer: Mozilla 2.0b5 (Win16; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-URL: http://www.ccl.net/ccl/welcome.html#3 I have an exceptional undergraduate student that would like to spend the summer in a computational chemistry program. Would departments with such programs please E-Mail me the information. I will relay it to her. Jim macmillan University of Northern Iowa macmillan@uni.edu From rferguso@u.Arizona.EDU Tue Jan 23 21:21:38 1996 Received: from aruba.ccit.arizona.edu for rferguso@u.Arizona.EDU by www.ccl.net (8.6.10/950822.1) id VAA23845; Tue, 23 Jan 1996 21:13:51 -0500 Received: (from rferguso@localhost) by aruba.ccit.arizona.edu (8.6.12/8.6.12) id TAA48182; Tue, 23 Jan 1996 19:14:34 -0700 Date: Tue, 23 Jan 1996 19:14:34 -0700 (MST) From: Ronald D Ferguson X-Sender: rferguso@aruba.ccit.arizona.edu To: Thomas Wieland cc: chemistry@www.ccl.net Subject: Re: CCL:Simulations in Combinatorial Chemistry In-Reply-To: <9601180701.AA21305@btm2x2.mat.uni-bayreuth.de> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 18 Jan 1996, Thomas Wieland wrote: > ...I try to learn more about Combinatorial Chemistry.... Since I have no > laboratory, but just a computer, I want to do this as a simulation, > i.e. generate the diversity in a file and apply a similarity > search (or any other) method for screening. > Last spring there was a paper by T. Carell, J. Rebek et al. in > Chemistry & Biology, which was quite detailed. Unfortunately > I couldn't find any other. > > Has anyone experiences in that field? I would be grateful to receive some > pointers to literature describing the rules and techniques of building > combinatorial libraries in simulation (or anything in this direction). > > I would also be happy to find some experts willing to answer my questions > once in a while (isn't this the aim and the advantage of the e-mail age?). Dear Thomas Wieland, Additional work on the subject which you address was expressed in an article by Dr. Martin from Chiron. In this J. Med. Chem. , 1995, Vol.38, 9, 1431-1436 article, Dr. Martin explained a algorithm they devised to define the "molecular diversity" of a combinatorial chemical library. As far as computational searches for structural diversity, "Chem-X" from Chemical Design as well as others have commercially available packages which will allow for such a "combinatorial chemical" search. These packages have publications of the theory and experiments which lead to the "final" programs. I can point you toward some of these references later if you wish, but I suggest that you look at the past four years of the Journal of Computer-Aided Molecular Design and the Journal of Molecular Graphics. Do a search (CAS or other) and pay attention to descriptors of "molecular shape", "3 dimensional data bases" and "structure retrieval systems". Names associated with these articles include the following: Chris Ho Garland Marshall Guy Bemis Irwin Kuntz Andrew Poirrette Peter Willett Zlatko Mihalic David ClarkShaun Jordan Andrew Leach R. Nilakantan N. Bauman R. Venkataraghavan Gustavo Arteca Good Luck, Ron Ferguson Selectide, the Tucson CombiChem site of HMR rferguso@u.arizona.edu From amasunov@shiva.Hunter.CUNY.EDU Tue Jan 23 21:51:38 1996 Received: from hcrelay.hunter.cuny.edu for amasunov@shiva.Hunter.CUNY.EDU by www.ccl.net (8.6.10/950822.1) id VAA25388; Tue, 23 Jan 1996 21:51:02 -0500 Received: from shiva.hunter.cuny.edu (amasunov@shiva.hunter.cuny.edu [146.95.128.96]) by hcrelay.hunter.cuny.edu (8.6.12/george0995) with SMTP id VAA17973; Tue, 23 Jan 1996 21:55:17 -0500 Date: Tue, 23 Jan 1996 21:51:43 -0500 (EST) From: Artem Masunov To: chemistry@www.ccl.net cc: Artem Masunov Subject: Re: Dyes Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII grechtst@pepvax.pepperdine.edu http://pacificnet.net/~grechtst Dear Gregory, At present we are doing semiempirical (AM1) calculations on dyes. I have output for carbocianines handly. I assume you are familiar with MOPAC format (if not, E-mail me for datails). The first atom in the list is the central carbon of the chain followed by pairs of symmetrical ones with respect to it. You can calc. mean lengths from this. Oxacarbocianines are not ready yet. Carbocianines in different perp- and cis-conformations and in the the first singlet excited state are also available. Electron transition energies are within 20% with experiment. Hope it helps, Artem __ _________ / \ / _ _ \ Artem Masunov - amasunov@shiva.hunter.cuny.edu / \\ \\ \\ \ Chemistry Department, Hunter College / /\ \\ \\ \\ \ City University of New York / ____ \\ \\ \\ \ 695 Park Avenue, New York, NY 10021 /__/\__/\__\\__\\__\\__\ Tel: (212) 725-0317, Fax: (212) 772-5332 \__\/ \/__//__//__//__/ I know you believe you understand what you think I said, but I am not sure you realize that what you heard is not what I meant. (Gaussian92) SUMMARY OF AM1 CALCULATION Sat Nov 11 21:57:05 1995 AMPAC Version 5.0 Presented by: Semichem, Inc. 7128 Summit Shawnee KS 66216 (913) 268-3271 (913) 268-3445 (fax) C 27H 27N 2 1,1'-diethiltricarbocianine all-Trans TEST ON RESIDUES SATISFIED IN BFGS OR DFP SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 270.964807 KCAL ELECTRONIC ENERGY = -33849.785723 EV CORE-CORE REPULSION = 29616.109305 EV GRADIENT NORM = .467800 DIPOLE = .657291 DEBYE NO. OF FILLED LEVELS = 72 CHARGE ON SYSTEM = 1 IONISATION POTENTIAL = 9.942785 EV MOLECULAR POINT GROUP = CS .100000 MOLECULAR WEIGHT = 379.524 COMPUTATION TIME = 157.58 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SCFCRT=0.000001 CHARGE=+1 GNORM=0.01 PREC T=9999 NOXYZ + NOINTER 1,1'-diethiltricarbocianine all-Trans C .000000 0 .000000 0 .000000 0 0 0 0 -.3107 H 1.102340 1 .000000 0 .000000 0 1 0 0 .1428 C 1.393027 1 118.817141 1 .000000 0 1 2 0 .0839 C 1.392972 1 118.812427 1 179.724213 1 1 2 3 .0839 C 1.388470 1 122.660371 1 179.061606 1 3 1 4 -.3464 C 1.388547 1 122.652878 1 -179.106235 1 4 1 3 -.3464 C 1.414076 1 124.663173 1 177.087572 1 5 3 1 .2123 C 1.413990 1 124.671869 1 -177.043019 1 6 4 1 .2123 N 1.381941 1 121.200552 1 167.267610 1 7 5 3 -.1342 N 1.381990 1 121.200214 1 -167.388434 1 8 6 4 -.1344 C 1.460462 1 120.128545 1 -9.488228 1 9 7 5 -.0516 C 1.460438 1 120.130507 1 9.525862 1 10 8 6 -.0515 C 1.518778 1 114.909802 1 92.426150 1 11 9 7 -.2395 C 1.518775 1 114.916902 1 -92.406828 1 12 10 8 -.2395 H 1.106621 1 117.506449 1 -178.810944 1 3 1 5 .1169 H 1.106615 1 117.505616 1 178.832629 1 4 1 6 .1169 H 1.104245 1 116.484558 1 -178.943216 1 5 3 7 .1503 H 1.104250 1 116.474110 1 178.924135 1 6 4 8 .1502 H 1.129560 1 108.151838 1 -122.750398 1 11 9 13 .1204 H 1.129038 1 107.994369 1 -122.773907 1 12 10 14 .1169 H 1.129042 1 107.989639 1 122.773098 1 11 9 13 .1169 H 1.129561 1 108.151901 1 122.748198 1 12 10 14 .1204 H 1.117670 1 108.319160 1 179.776731 1 13 11 9 .1051 H 1.117668 1 108.320245 1 -179.778728 1 14 12 10 .1051 H 1.116701 1 111.407081 1 119.429534 1 13 11 23 .0957 H 1.116837 1 111.379256 1 119.401825 1 14 12 24 .0956 H 1.116835 1 111.380038 1 -119.404007 1 13 11 23 .0956 H 1.116697 1 111.408175 1 -119.429695 1 14 12 24 .0956 C 1.447937 1 120.385785 1 179.240789 1 7 5 9 -.2045 C 1.447970 1 120.390749 1 -179.239257 1 8 6 10 -.2045 C 1.358778 1 121.475063 1 -176.286217 1 29 7 5 -.0120 C 1.358760 1 121.473554 1 176.246972 1 30 8 6 -.0121 C 1.431380 1 120.039264 1 1.645074 1 31 29 7 -.1040 C 1.431393 1 120.042529 1 -1.654203 1 32 30 8 -.1041 C 1.424233 1 118.807447 1 -1.600267 1 33 31 29 .0737 C 1.424230 1 118.805822 1 1.636628 1 34 32 30 .0737 C 1.422528 1 118.225465 1 179.931185 1 35 33 9 -.1647 C 1.422522 1 118.225839 1 180.060931 1 36 34 10 -.1647 C 1.381822 1 120.328268 1 1.880293 1 37 35 33 -.0664 C 1.381830 1 120.329320 1 -4.876080 1 38 36 32 -.0664 C 1.405384 1 121.116119 1 -.457738 1 39 37 35 -.1320 C 1.405372 1 121.115111 1 .431101 1 40 38 36 -.1321 C 1.410672 1 119.981976 1 -178.973932 1 33 35 31 -.0738 C 1.410655 1 119.981309 1 178.977665 1 34 36 32 -.0738 H 1.101368 1 120.933020 1 -178.874895 1 37 35 39 .1522 H 1.101367 1 120.933138 1 178.856339 1 38 36 40 .1521 H 1.102789 1 119.526374 1 -179.674788 1 39 37 41 .1559 H 1.102787 1 119.525449 1 179.685962 1 40 38 42 .1559 H 1.101188 1 119.728492 1 -179.578593 1 41 39 43 .1584 H 1.101184 1 119.729502 1 179.578176 1 42 40 44 .1583 H 1.102098 1 120.618207 1 -179.767616 1 43 41 33 .1527 H 1.102095 1 120.618258 1 179.765155 1 44 42 34 .1526 H 1.103120 1 121.395352 1 178.858396 1 31 29 33 .1611 H 1.103114 1 121.397337 1 -178.853486 1 32 30 34 .1611 H 1.099630 1 117.805382 1 178.896448 1 29 7 31 .1626 H 1.099623 1 117.805467 1 -178.909951 1 30 8 32 .1625 0 .000000 0 .000000 0 .000000 0 0 0 0 SUMMARY OF AM1 CALCULATION Mon Nov 13 22:30:21 1995 AMPAC Version 5.0 Presented by: Semichem, Inc. 7128 Summit Shawnee KS 66216 (913) 268-3271 (913) 268-3445 (fax) C 25H 25N 2 1,1'-diethildicarbocianine all-Trans TEST ON RESIDUES SATISFIED IN BFGS OR DFP SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 256.535841 KCAL ELECTRONIC ENERGY = -31536.844245 EV CORE-CORE REPULSION = 27586.305899 EV GRADIENT NORM = .211094 DIPOLE = .065455 DEBYE NO. OF FILLED LEVELS = 67 CHARGE ON SYSTEM = 1 IONISATION POTENTIAL = 10.450092 EV MOLECULAR POINT GROUP = C2 .100000 MOLECULAR WEIGHT = 353.486 COMPUTATION TIME = 809.34 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SCFCRT=0.000001 CHARGE=+1 GNORM=0.01 PREC T=9999 + NOXYZ NOINTER 1,1'-diethildicarbocianine all-Trans C .000000 0 .000000 0 .000000 0 0 0 0 .0979 Xx 1.000000 0 .000000 0 .000000 0 1 0 0 Xx 1.000000 0 120.000000 0 .000000 0 1 2 0 Xx 1.000000 0 120.000000 0 180.000000 0 1 2 3 C 1.389324 1 119.132899 1 -179.226863 1 1 2 3 -.3573 C 1.389322 1 118.704054 1 179.228540 1 1 2 5 -.3573 C 1.415696 1 124.369437 1 -174.882117 1 5 1 6 .2162 C 1.415726 1 124.348357 1 -174.968936 1 6 1 5 .2161 N 1.380672 1 121.187313 1 -164.660940 1 7 5 1 -.1305 N 1.380648 1 121.191206 1 -164.557104 1 8 6 1 -.1304 C 1.460909 1 120.124215 1 9.072309 1 9 7 5 -.0527 C 1.460941 1 120.120737 1 8.996532 1 10 8 6 -.0527 C 1.518679 1 114.904520 1 -92.773645 1 11 9 7 -.2394 C 1.518678 1 114.893892 1 -92.774716 1 12 10 8 -.2394 Xx 1.106660 0 117.522414 0 180.000000 0 3 1 5 Xx 1.106660 0 117.521214 0 180.000000 0 4 1 6 H 1.103736 1 116.916721 1 179.150674 1 5 1 7 .1497 H 1.103728 1 116.927333 1 179.139942 1 6 1 8 .1497 H 1.129088 1 107.962584 1 -122.761086 1 11 9 13 .1186 H 1.129082 1 107.961874 1 -122.763877 1 12 10 14 .1186 H 1.129547 1 108.140591 1 122.743531 1 11 9 13 .1209 H 1.129549 1 108.141157 1 122.745643 1 12 10 14 .1210 H 1.117744 1 108.311785 1 -179.821850 1 13 11 9 .1064 H 1.117742 1 108.312605 1 -179.793347 1 14 12 10 .1064 H 1.116862 1 111.395554 1 119.390509 1 13 11 23 .0967 H 1.116862 1 111.394823 1 119.387300 1 14 12 24 .0967 H 1.116636 1 111.415857 1 -119.420940 1 13 11 23 .0940 H 1.116640 1 111.409893 1 -119.415616 1 14 12 24 .0940 C 1.447110 1 120.297067 1 -179.152251 1 7 5 9 -.2085 C 1.447119 1 120.287142 1 -179.191805 1 8 6 10 -.2085 C 1.359455 1 121.432894 1 176.542259 1 29 7 5 -.0076 C 1.359443 1 121.429577 1 176.638358 1 30 8 6 -.0075 C 1.430791 1 120.025499 1 -1.705369 1 31 29 7 -.1040 C 1.430792 1 120.026242 1 -1.710711 1 32 30 8 -.1040 C 1.424407 1 118.831042 1 1.457231 1 33 31 29 .0723 C 1.424407 1 118.832685 1 1.420061 1 34 32 30 .0722 C 1.422548 1 118.245536 1 180.016653 1 35 33 9 -.1642 C 1.422561 1 118.245656 1 180.012883 1 36 34 10 -.1642 C 1.381733 1 120.317152 1 -1.883475 1 37 35 33 -.0647 C 1.381726 1 120.317266 1 -4.949150 1 38 36 32 -.0647 C 1.405672 1 121.118576 1 .465402 1 39 37 35 -.1301 C 1.405685 1 121.119970 1 .466830 1 40 38 36 -.1301 C 1.411106 1 119.963884 1 178.964427 1 33 35 31 -.0733 C 1.411111 1 119.963087 1 178.924915 1 34 36 32 -.0733 H 1.101413 1 120.949741 1 178.931120 1 37 35 39 .1529 H 1.101418 1 120.944757 1 178.920818 1 38 36 40 .1529 H 1.102936 1 119.530210 1 179.692839 1 39 37 41 .1573 H 1.102929 1 119.531933 1 179.659989 1 40 38 42 .1573 H 1.101351 1 119.714419 1 179.586375 1 41 39 43 .1599 H 1.101352 1 119.713527 1 179.610392 1 42 40 44 .1599 H 1.102196 1 120.626163 1 179.760528 1 43 41 33 .1539 H 1.102193 1 120.625941 1 179.741145 1 44 42 34 .1539 H 1.103307 1 121.378015 1 -178.754890 1 31 29 33 .1626 H 1.103302 1 121.381563 1 -178.759276 1 32 30 34 .1626 H 1.099658 1 117.831487 1 -178.599091 1 29 7 31 .1625 H 1.099697 1 117.823014 1 -178.570163 1 30 8 32 .1625 H 1.105748 1 118.924740 1 179.945084 1 1 5 6 .1191 0 .000000 0 .000000 0 .000000 0 0 0 0 SUMMARY OF AM1 CALCULATION Mon Nov 13 21:32:24 1995 AMPAC Version 5.0 Presented by: Semichem, Inc. 7128 Summit Shawnee KS 66216 (913) 268-3271 (913) 268-3445 (fax) C 23H 23N 2 pinacyanol dye, (1,1'-diethilcarbocianine) all-Trans TEST ON RESIDUES SATISFIED IN BFGS OR DFP SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 247.697887 KCAL ELECTRONIC ENERGY = -29444.262291 EV CORE-CORE REPULSION = 25777.104462 EV GRADIENT NORM = .781028 DIPOLE = .688784 DEBYE NO. OF FILLED LEVELS = 62 CHARGE ON SYSTEM = 1 IONISATION POTENTIAL = 11.089585 EV MOLECULAR POINT GROUP = C2 .100000 MOLECULAR WEIGHT = 327.448 COMPUTATION TIME = 323.14 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SCFCRT=0.000001 CHARGE=+1 GNORM=0.01 PREC T=9999 + NOXYZ NOINTER pinacyanol dye, (1,1'-diethilcarbocianine) all-Trans C .000000 0 .000000 0 .000000 0 0 0 0 -.4117 Xx 1.000000 0 .000000 0 .000000 0 1 0 0 Xx 1.000000 0 120.000000 0 .000000 0 1 2 0 Xx 1.000000 0 120.000000 0 180.000000 0 1 2 3 Xx 1.000000 0 120.000000 0 180.000000 0 3 1 4 Xx 1.000000 0 120.000000 0 180.000000 0 4 1 3 C 1.413548 1 118.630517 1 -171.603766 1 1 2 3 .2333 C 1.413318 1 117.020580 1 -179.568741 1 1 2 7 .2332 N 1.381055 1 121.675550 1 157.896541 1 7 1 8 -.1319 N 1.381140 1 121.667283 1 158.072949 1 8 1 7 -.1323 C 1.461098 1 120.599053 1 9.719354 1 9 7 5 -.0500 C 1.461087 1 120.603219 1 9.393301 1 10 8 6 -.0499 C 1.518316 1 114.581538 1 -86.475508 1 11 9 7 -.2376 C 1.518319 1 114.582537 1 -86.608505 1 12 10 8 -.2376 Xx 1.106660 0 117.522414 0 180.000000 0 3 1 5 Xx 1.106660 0 117.521214 0 180.000000 0 4 1 6 Xx 1.104235 0 116.520980 0 180.000000 0 5 3 7 Xx 1.104239 0 116.520980 0 180.000000 0 6 4 8 H 1.128904 1 108.497535 1 -122.984618 1 11 9 13 .1212 H 1.128947 1 108.491049 1 -122.967115 1 12 10 14 .1211 H 1.128657 1 108.473917 1 122.934474 1 11 9 13 .1097 H 1.128637 1 108.480889 1 122.945574 1 12 10 14 .1096 H 1.117738 1 108.387396 1 179.923462 1 13 11 9 .1071 H 1.117739 1 108.390016 1 179.901383 1 14 12 10 .1071 H 1.116806 1 111.279518 1 119.352149 1 13 11 23 .0989 H 1.116796 1 111.280025 1 119.359729 1 14 12 24 .0989 H 1.116672 1 111.174295 1 -119.442024 1 13 11 23 .0949 H 1.116682 1 111.175310 1 -119.442899 1 14 12 24 .0948 C 1.448492 1 103.541286 1 178.045202 1 7 5 9 -.2192 C 1.448583 1 104.296775 1 177.613848 1 8 6 10 -.2193 C 1.359197 1 121.545691 1 176.925092 1 29 7 5 -.0035 C 1.359147 1 121.546550 1 177.233362 1 30 8 6 -.0035 C 1.430430 1 119.911663 1 -1.998991 1 31 29 7 -.1064 C 1.430500 1 119.913177 1 -1.982799 1 32 30 8 -.1065 C 1.424360 1 118.799554 1 3.354890 1 33 31 29 .0717 C 1.424325 1 118.799709 1 3.379622 1 34 32 30 .0718 C 1.422450 1 118.141360 1 -178.850855 1 35 33 9 -.1638 C 1.422414 1 118.150069 1 -178.834218 1 36 34 10 -.1639 C 1.382055 1 120.361255 1 -2.258445 1 37 35 33 -.0625 C 1.382073 1 120.358054 1 -5.106249 1 38 36 32 -.0625 C 1.405495 1 121.139650 1 .437576 1 39 37 35 -.1283 C 1.405473 1 121.135566 1 .449390 1 40 38 36 -.1284 C 1.411113 1 120.041118 1 179.681176 1 33 35 31 -.0721 C 1.411059 1 120.034277 1 179.689979 1 34 36 32 -.0721 H 1.101532 1 121.078640 1 178.268984 1 37 35 39 .1535 H 1.101546 1 121.071485 1 178.274040 1 38 36 40 .1535 H 1.103130 1 119.504439 1 179.545973 1 39 37 41 .1593 H 1.103122 1 119.505456 1 179.546002 1 40 38 42 .1592 H 1.101519 1 119.741514 1 179.488531 1 41 39 43 .1619 H 1.101510 1 119.744709 1 179.479414 1 42 40 44 .1618 H 1.102315 1 120.631841 1 179.764577 1 43 41 33 .1553 H 1.102307 1 120.630750 1 179.768591 1 44 42 34 .1553 H 1.103488 1 121.398747 1 179.953166 1 31 29 33 .1652 H 1.103486 1 121.396387 1 179.948103 1 32 30 34 .1651 H 1.101547 1 117.254696 1 176.503523 1 29 7 31 .1709 H 1.101525 1 117.259105 1 176.531995 1 30 8 32 .1707 H 1.101230 1 117.814872 1 179.967120 1 1 7 8 .1577 0 .000000 0 .000000 0 .000000 0 0 0 0