From jeremy@med.su.oz.au Sun Feb 16 03:23:29 1997 Received: from blackburn.med.su.oz.au for jeremy@med.su.oz.au by www.ccl.net (8.8.3/950822.1) id CAA02450; Sun, 16 Feb 1997 02:59:36 -0500 (EST) Received: (jeremy@localhost) by blackburn.med.su.oz.au (8.6.11/8.6.4) id SAA20842 for chemistry@www.ccl.net Sun, 16 Feb 1997 18:59:43 +1100 From: Jeremy R Greenwood Message-Id: <199702160759.SAA20842@blackburn.med.su.oz.au> Subject: Re: CCL:G:MK, CHELP, and CHELPG in G94 (2): Dipole To: chemistry@www.ccl.net Date: Sun, 16 Feb 1997 18:59:43 +1100 (EST) In-Reply-To: from "Pablo Vitoria Garcia" at Feb 14, 97 04:30:03 pm X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Pablo Vitoria Garcia wrote: > Hi, > Another question related to the previous one. > Does it make any sense to constrain the ESP calculated charges to fit the > dipole moment for CHARGED molecules? > I am not sure about it, since the dipole moment value depends on the > choice of origin for non-neutral molecules. No answer to your question, but while we're on the subject: I'm keen to find ways of interpreting dipole moment of a series of anions, in conjunction with looking at the way a series of carboxylate bioisosteres interact with a charged or strongly polar receptor of unknown structure. I know the *value* depends on the choice of origin, but what about the *direction* of the dipole vector? Can this be used as an indicator of the way in which an anion will prefer to align in a local field, or does it too depend on coordinate choice? Also, are there well-established experimental techniques for measuring dipole direction, as opposed to value? Thanks, Jeremy From jenninaj@mh.uk.sbphrd.com Sun Feb 16 13:23:34 1997 Received: from phinet.sbphrd.com for jenninaj@mh.uk.sbphrd.com by www.ccl.net (8.8.3/950822.1) id MAA05344; Sun, 16 Feb 1997 12:44:54 -0500 (EST) Received: from hbu037.ha.uk.sbphrd.com by phinet.sbphrd.com; (5.65v3.0/1.1.8.2/06Mar95-1250PM) id AA26176; Sun, 16 Feb 1997 12:44:25 -0500 Received: from hgu117.ha.uk.sbphrd.com (hgu117.ha.uk.sbphrd.com [139.136.157.117]) by hbu037.ha.uk.sbphrd.com (8.8.3/8.8.3/sbphrd/mh/961125) with ESMTP id RAA16124 for ; Sun, 16 Feb 1997 17:44:23 GMT Received: from localhost (jenninaj@localhost) by hgu117.ha.uk.sbphrd.com (8.8.3/8.8.3/sbphrd/clnt/961125) with SMTP id RAA02188 for ; Sun, 16 Feb 1997 17:44:21 GMT X-Authentication-Warning: hgu117.ha.uk.sbphrd.com: jenninaj owned process doing -bs Date: Sun, 16 Feb 1997 17:44:20 +0000 (GMT) From: Andy Jennings To: Comp-Chem-List Subject: Macromodel .out file->catalyst format? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, does anyone have a fancy script that will convert a macromodel .out file from a csearch or MDynamics run into Catalyst format containing all conformations? Andy ============================================================ Andy Jennings - SmithKline Beecham Pharmaceuticals Phone: +44 (0) 1279 627682 Fax: +44 (0) 1279 627685 From tj@eecs.uic.edu Tue Feb 11 14:22:48 1997 Received: from mail.eecs.uic.edu for tj@eecs.uic.edu by www.ccl.net (8.8.3/950822.1) id NAA19883; Tue, 11 Feb 1997 13:24:47 -0500 (EST) Received: from ernie.eecs.uic.edu (tj@ernie.eecs.uic.edu [131.193.41.33]) by mail.eecs.uic.edu (8.7.5/8.7.5) with ESMTP id MAA20919 for ; Tue, 11 Feb 1997 12:25:18 -0600 (CST) From: tj ODonnell Received: (tj@localhost) by ernie.eecs.uic.edu (8.6.10/8.6.10) id MAA12434 for chemistry@www.ccl.net; Tue, 11 Feb 1997 12:25:12 -0600 Message-Id: <199702111825.MAA12434@ernie.eecs.uic.edu> Subject: Free PS390 To: chemistry@www.ccl.net (CCL) Date: Tue, 11 Feb 1997 12:25:12 -0600 (CST) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit There is an Evans and Sutherland PS390 color computer graphics terminal available for free. It requires connection to a host - usually a VAX or UNIX box. It is located at Searle in Skokie, IL (outside Chicago) You would have to come pick it up or make arrangements to have it picked up. If you are interested, Contact Dale Spangler at Searle via email dpspan@searle.monsanto.com From echamot@xnet.com Tue Feb 11 17:46:45 1997 Received: from mail.xnet.com for echamot@xnet.com by www.ccl.net (8.8.3/950822.1) id QAA21735; Tue, 11 Feb 1997 16:37:47 -0500 (EST) Received: from echamot.xnet.com by mail.xnet.com (8.8.5/XNet-2.1R) with SMTP id PAA16114; Tue, 11 Feb 1997 15:37:40 -0600 (CST) Message-ID: Date: Tue, 11 Feb 97 15:37:01 CST From: "Ernest Chamot" Subject: Re: CCL:crystal packing calculations and programs To: "Douglas A. Smith Ph.D." , CHEMISTRY@www.ccl.net X-Mailer: VersaTerm Link v1.1.6 Hi Doug, Your question: >Can one reasonably start from a high quality ab initio calculation on a >single molecule (gas phase) and use that structure to pack a crystal? If >one does, what is the likelihood of getting the crystal structure correct? Generated an interesting discussion on the CCL, and is closely related to Hans-Christoph's query: > Based on X-ray data, I'm interested in intermolecular interaction >energies in order to rationalize specific packing effects. So I'd like to add my experience to the discussion. So far as correctly representing intermolecular interaction energies, this is not likely to be as simple as it seems. In fact, depending on your system, molecular mechanics simulations are likely to work much better than quantum mechanics simulations, unless you include diffuse functions in the wavefuntions. As an extreme example, I've tried modeling some charge transfer compounds, where you might expect the intermolecular interaction be dominated by the electronics, hence better modeled with an electronic method than with a force field. If you try to find a stable geometry for the quinhydrone of tetramethyl benzoquinone, for instance, and start with the known X-ray crystal structure, both AM1 and PM3 attempted geometry optimizations tend to just blow the two molecules apart, as does MM2. The Sybyl force field does find a stable geometry, but with a lateral displacement as well as the initial longitudinal displacement. The charge transfer complex between phenolthiazine (PTZ) and tetracyanoquinone (TCNQ) responds similarly: the X-ray crystal structure shows the two molecules to be about 3.4 A apart, but with AM1 or MP3 calculations they just separate, and an INDO/1 geometry "optimization" bonds them together! These calculations may handle the electronics, but they are otherwise seriously deficient in handling the long range intermolecular interactions. I expect ab initio methods to have the same problem unless you include diffuse functions. Interestingly, if you model either system as an excited singlet, both AM1 and PM3 find stable geometries with the molecules parallel and a reasonable separation for a charge transfer complex. I'm not sure whether this is an artifact, or whether it may be a legitimate representation of what's going on in the crystal. Does anyone have any thoughts on this? With the PTZ-TCNQ pair, MM2 does find a stable geometry with the two molecules parallel, and Sybyl not only finds a stable geometry, but gets them centered above each other as well. This brings me to the second problem, that has already been pointed out by Mike Kotelyanskii: >the molecular conformation in vacuum can be very different from it's >in the crystal, unfortunately I cannot come up with an examples right now The molecules are stabilized differently in a crystal than in an isolated complex, so that not only is a different conformation possible, but a different intermolecular alignment will be preferred as well. In the case of the charge transfer compounds I just mentioned, the X-ray crystal structures show the molecules flat and parallel (as one would expect), but offset longitudinally relative to each other. One half of each molecule overlaps with a molecule in the layer below it in the crystal, and the other half overlaps with a molecule above it! Accordingly, you may be able to model an intermolecular interaction, but if you are going to reproduce the alignment observed in a crystal, I believe you will need to do as you suggest: >Or does one need to perform ab initio calculations in the periodic solid >(e.g., CRYSTAL 95 calculations) before performing crystal packing? Good luck. EC --- Ernest Chamot Chamot Labs, Inc. 530 E. Hillside Rd. Naperville, Illinois 60540 (630)637-1559 echamot@xnet.com http://www.xnet.com/~chamotlb From roblesj@quijote.ugto.mx Wed Feb 12 22:22:46 1997 Received: from quijote for roblesj@quijote.ugto.mx by www.ccl.net (8.8.3/950822.1) id VAA01432; Wed, 12 Feb 1997 21 :24:44 -0500 (EST) Received: by quijote (5.x/SMI-SVR4) id AA21245; Wed, 12 Feb 1997 20:15:33 -0600 Date: Wed, 12 Feb 1997 20:15:31 -0600 (CST) From: Juvencio Robles Subject: Cancun97 symp. 544 New Trends in Atomic & Mol Struct. Teaching To: Computational chemistry list Cc: robles juvencio Message-Id: ******************************************************************* ** The message was edited by Jan Labanowski -- The original ** message including the MS WORD Document is only available ** from CCL archives from ** http://www.ccl.net/ccl/info.html ** under Conferences: ** 97.11.11. New Trends in Atomic and Molecular Structure Teaching] ******************************************************************* Dear all: Since some of you asked for a copy of the symposium preliminary program schedule in plain ascii, I am sending you a backup with: a) program in plain ascii (follows this message) b) program in Microsoft Word 6.0 (file cancprog.doc as attachment) so you can choose whatever is convenient to you. Of course the Word 6.0 version looks much nicer. This contains the preliminary program (timing) for our symposium on "New trends in atomic and molecular structure teaching". Invited speakers will talk for 30 minutes and have 5 more minutes for discussion and questions. . Instructions to prepare abstracts are included in the attached program. Also if you know people that may want to CONTRIBUTE a paper, we may set up a poster session. Abstracts for contributed papers are to be sent directly to the congress secretariat, see instructions in attached program. In that case please email me a copy of your abstract. As of today the specific date for the symposium is still undefined by the Congress secretariat but will certainly be someday between November 11 and 15, 1997 ! As soon as we have this info I will send it to you. I have asked the central ACS organizers to schedule the symposia related to theoretical chemistry in such a way that they do not overlap, so that you can go to all of them if you wish to do that instead of going to the beach ! Do not hesitate to ask me or the Congress Secretariat (a_aguzin@acs.org), any questions about this. Looking forward to see you all at Cancun, Sincerely, Juvencio Robles. **************************************************************** Dr. Juvencio Robles |e-mail: roblesj@quijote.ugto.mx Professor of Chemistry | Facultad de Quimica, | Universidad de Guanajuato, |phone: +(52-473) 26885 Noria Alta s/n | Guanajuato, Gto. 36050 |fax: +(52-473) 24250 MEXICO. | **************************************************************** **************************************************************** Fifth Chemical Congress of North America. Sociedad Quimica de Mexico, American Chemical Society Canadian Society for Chemistry Symposium 544: "New Trends in Atomic and Molecular Structure Teaching" PRELIMINARY PROGRAM Cancun, MEXICO. (November 11-15, 1997) Organizers: Juvencio Robles (University of Guanajuato) and Weitao Yang (Duke University). ****************************************************************************** Description and Justification: Visualization of atomic and molecular structures, along with associated structure-reactivity relationships and the microscopic parameters that describe them are important topics of modern research, but could be incorporated to some extent in both undergra duate and graduate chemistry curricula. Recent developments in theory, hardware and molecular modeling software enable students to acquire clearer understanding of relationships between conformation, structure, energetics, and many other aspects of modern chemistry education.This symposium attempts to make a bridge between important recent research developments in this field and potential opportunities to improve teaching of some difficult subject areas in chemistry. Scope: The scope of this symposium will cover these areas: 1) Computational Chemistry and related software/hardware for atomic and molecular structure education. 2) New theoretical concepts that provide insight in the teaching of this field. This includes quantum chemistry and Density functional theory related concepts (such as electronegativities, HSAB principle, hardness, fukui functions, action principle), mol ecular electrostatic potentials, etc. 3) Models and analogies useful to teach difficult concepts in this field. ****************************************************************************** PRELIMINARY PROGRAM Notes: 1. Symposium takes place in one full day. Date is still undefined. 2. Each speaker = 30 min. Talk + 5' discussion. SESSION "A" THEORETICAL CHEMISTRY RESEARCH IN THE TEACHING OF MODERN CHEMISTRY CHAIRMAN - Robert G. Parr (University of North Carolina- Chapel Hill). 08:30 - 09:05 Lee Bartolotti (North Carolina Supercomputer Center) "Density-Functional Theory: A tool for researchers and educators". 09:05 - 09:40 Alex Tropsha (University of North Carolina -Chapel Hill) "Integration of formal training and research in molecular modeling curriculum". 09:40 - 10:15 J.L. Gazquez (Univ. Autonoma Metropolitana- Iztapalapa) "Hard and Soft Acids and Bases". ********************************************************************************* 30' COFFEE BREAK ********************************************************************************* CHAIRMAN Weitao Yang (Duke University). 10:45 - 11:20 Richard Bader (McMaster University) "Relating chemistry to quantum mechanics using the electron and current densities and the action principle". 11:20 - 11:35 Plinio Sosa (Universidad Nacional Autonoma de Mexico) "Atomic and Molecular structure teaching at the high school level". 11:55 - 12:30 Alberto Vela (Universidad Autonoma Metropolitana -Iztapalapa) "Symbolic Mathematics in the quantum chemistry classroom: The UAM-I experience". ********************************************************************************* (2.5 HR. FOR LUNCH/POSTER SESSION. TO BE DECIDED YET depending on receipt of contributed papers, may be scheduled here. See below.): 12:30 - 13:00 5 minute oral poster presentations. 13:00 - 15:00 Poster displays w/lunch ********************************************************************************* SESSION "B" COMPUTATIONAL CHEMISTRY AND THE NEW MOLECULAR MODELING CURRICULUM CHAIRMAN - Juvencio Robles (University of Guanajuato). 16:00 - 16:35 Aileen Alvarado-Swaisgood (Biosym/ MSI) "Recent successes in the integration of computational chemistry software into the curriculum of academic institutions worldwide" 16:35 - 17:10 Gerardo Cisneros (Silicon Graphics, S.A./ Cray Research) "Symmetry eigenfunction tools for research and training". 17:10 - 17:45 Scott Zimmermann (Brigham Young University) "Molecular modeling in Biochemistry". 17:45 - 18:20 Warren Hehre (Wavefunction, Inc.) "Practical electronic structure methods". ********************************************************************************* Contributed Papers: A Lunch/poster session. TO BE DECIDED YET depending on receipt of contributed papers, may be scheduled as noted above. Chemists, chemical scientists or professionals in related sciences are invited to submit papers for consideration and to attend the sym posium. These papers will be presented in oral-poster format which is a 5-minute oral presentation followed by a traditional poster display. Abstracts and deadlines: Abstracts are required for ALL papers to be presented at the Congress. The Congress Abstract Form, which may be obtained from the 5NACC Secretariat (see address below) or at the following internet URL: http://latina.chem.cinvestav.mx/RLQ/mexico/5ccna.html should be returned in original and two copies. Abstract should be brief, 150 words maximum. Presenting author must be underlined or italicized, author listed by given name first and then family name.. Title of paper in all capital letters. Give full mai ling address. Single space typing using black ink. The deadline for receipt of abstracts of contributed papers is April 1, 1997. These abstracts (written in English and indicating that the paper should be presented at the poster session of symposium 544) should be mailed to: 5NACC Secretariat c/o American Chemical Society Meetings Department. 1155 16th Street, N.W. Washington, DC 20036 USA phone: +(01-202) 872- 6286 FAX: +(01-202) 872- 6128 E-Mail: a_aguzin@acs.org Abstracts of invited papers should be sent to the symposium organizer and are due by March 15, 1997: Juvencio Robles Facultad de Química University of Guanajuato Noria Alta s/n Guanajuato, GTO 36050 phone: +(52-473)- 26885 FAX : +(52-473)- 24250 E-Mail: roblesj@quijote.ugto.mx (please email your abstract if possible) From bartberg@chem.ufl.edu Thu Feb 13 07:35:56 1997 Received: from mailey for bartberg@chem.ufl.edu by www.ccl.net (8.8.3/950822.1) id GAA04178; Thu, 13 Feb 1997 06:47:45 -0500 (EST) Received: from localhost by mailey (SMI-8.6/4.11) id GAA19510; Thu, 13 Feb 1997 06:44:56 -0500 Date: Thu, 13 Feb 1997 06:44:56 -0500 (EST) From: "Michael D. Bartberger" X-Sender: bartberg@mailey To: Computational Chemistry List Subject: Charge Fit w/ DFT: The Summary Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII A few weeks back I had posed the question of the "validity" of the use of various charge-fitting methodologies in conjunction with DFT wavefunctions. I've received some interesting replies (and one preprint!) in response to the question, and would now like to summarize. As it looks, from responses and our own experience, DFT methods (in particular, B3LYP) in conjunction with ESP-based fits yield values that are not drastically different from those obtained by SCF. Many thanks to those who responded. The original question and replies follow (.sigs deleted for brevity.) -MDB -------------------- From: "Michael D. Bartberger" Subject: ESP / AIM charge fits based ON DFT wavef'n? Hello all: I was curious as to whether anyone had considered the 'validity' of various methods of charge fitting using DFT densities, as compared to those of, say, SCF or MP2. We are investigating B3LYP in the computation of bond energies in a series of hydrofluorocarbons. We are interested in partial charges and how this relates to the BDE. As we have the DFT BDE values, I'd like to use charges based on this method as well, rather than than that of SCF or MP2. I suppose the question is, has anyone considered the use of the typical (Mulliken, ESP, or AIM-based) charge schemes with DFT densities, and / or compared them to those using SCF or MP2 values? I'd appreciate any references, personal accounts, or general sentiments about this. I'll certainly summarize. Thanks very much, -Michael -------------------- From: Modesto Orozco Dear -Michael We did some comparison analysis of ESP charges using different DFT methods, MP2, MP4, CIPSI and even Full CI calculations. The results will appear in few months in J.Comp.Chem. -------------------- From: Grzegorz Bakalarski For comparison of ESP charges fitted from HF, MP2, BLYP and B3LYP wavefuncions for DNA bases you can look in our paper : Bakalarski, G. et al. (1996) Chemical Physics , 204, pp.301-311 -------------------- From: Andrei Kutateladze Michael, I am not sure that this will answer your question but in my view one of the best possible combinations would be B3LYP with Frank Weinhold's NBO charges. This is not to say that DFT does better job than, say, MP2. However, if you are interested in an inexpensive alternative, B3LYP with natural charges will do a decent job. -------------------- From: Lou Noodleman Michael, We have compared Mulliken vs. ESP charges for various transition metal complexes using density functional methods. Typically (but not always), the ESP charges are more polar than the Mulliken, and this is particularly true for fairly polar systems. Charge shifts on oxidation/reduction show greater similarities comparing Mulliken with ESP, which shows that the description of relaxation effects is fairly comparable with the 2 different methods of analysis. Ref's are Li et al., Inorg. Chem. 1996,35,4694-4702; Fisher et al, J. Phys. Chem. 1996, 100, 13498-13505, Mouesca et al, J. Am. Chem. Soc. 1994,116, 11898-11914, for transition metal ions in aqueous solution, an active site model of Mn-superoxide dismutase, and FeS complexes. Earlier, we did considerable work with Xa-Scattered Wave methods, which include a charge partitioning based different spatial regions. Compare Noodleman et al. JACS 1985,107,3418 (XASW for FeS clusters) with Noodleman and Baerends JACS 1984, 106, 2316 (XA-LCAO) for 2Fe2S complexes with Mulliken population analysis. Basically, spatial charge partitioning (overlapping spheres) and Mulliken give similar results, particularly considering that different methods were used to solve the X-alpha SCF equations. In other earlier work using XASW on main group systems (with overlapping spheres charge partitioning), we looked at the charge distribution in O3, Banna et al. Chem. Phys. Lett 1977, 49, 213-217, cyclic phosphazines, SO2, and SO2F2, and substituted amines, Chem. Phys. Lett. 1977, 47, 265-268, CPL 1978, 58, 252-258, Inorg. Chem. 1978, 17, 2709, Inorg. Chem. 1979, 18, 354-360. While all of these calculations had additional objectives besides studying charge distributions, all of these systems are quite challenging, and can be compared with ab initio results. This is just my group's experience and is obviously not comprehensive. Also, as part of our studies of solvation and pKa 's of organic molecules, we determined ESP charges in a variety of systems using DFT-self-consistent-reaction-field methods, Chen et al, J. Phys. Chem. 1994, 98, 11059; Richardson, Peng, Bashford, Case, Noodleman Int. J. Quant. Chem. ,in press. The explicit ESP charges were not published, but dipole moments were. I hope this is helpful. Lou Noodleman -------------------- From: Bryan Marten While a grad student under Rich Friesner at Columbia one part of one project was to compute QM dipole moments using the 6-31G** basis set and several levels of theory: HF, Local MP2/h, GVB/h, B3LYP, and MP2 for a set of ~20 small molecules to compare to exptl dipole moments. All calculations were performed with the program PS-GVB except for the standard MP2 calc which was performed with Gaussian 92. A "/h" means that only bonds between "heteroatoms" were correlated meaning all bonds between atoms which were not C-C or C-H were correlated (ie. only "polar" bonds were correlated since that amount of correlation was shown previously by us to reproduce dipole moments resulting from full correlation very closely at a reduced CPU cost). Of those 5 different levels of theory, B3LYP had the smallest average error, smallest max error, and smallest standard deviation in the error compared to experimental dipole moments. These results are one small part of a larger paper which is currently being written up for publication on quantum/continuum solvation. From ep7@dent.okayama-u.ac.jp Thu Feb 13 20:23:00 1997 Received: from deews1.dent.okayama-u.ac.jp for ep7@dent.okayama-u.ac.jp by www.ccl.net (8.8.3/950822.1) id UAA10227; Thu, 13 Feb 1997 20:07:09 -0500 (EST) Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp [150.46.140.80]) by deews1.dent.okayama-u.ac.jp (8.7.5+2.6Wbeta6/3.3W9) with SMTP id KAA18950 for ; Fri, 14 Feb 1997 10:07:32 +0900 (JST) Message-Id: <199702140107.KAA18950@deews1.dent.okayama-u.ac.jp> Date: Fri, 14 Feb 1997 10:09:26 +0900 To: CHEMISTRY@www.ccl.net From: ep7@dent.okayama-u.ac.jp (=?ISO-2022-JP?B?GyRCQDVCPBsoQg==?=) X-Sender: ep7@dent.okayama-u.ac.jp (Unverified) Subject: Re:Charge MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Several weeks ago, I asked following question: In Mulliken population analysis and Natural population analysis, the charges of the carbons are less negative in CH3NH3+ --> (CH3)2NH2+ --> (CH3)3NH+ --> (CH3)4N+. The tendency to change of charges of carbons in CHELP, CHELPG, and Merz and Kollman is the reverse of that tendency. Which tendency is correct ? Please explain me the reason for the tendencies. The following is answer: Hi! How can one trend or the other be 'correct'? It has to be correct with respect to some other observable feature as point charge distribution is non-physical. Thus - either is correct in its own terms. Best wishes Alex ------------------------------------------------------------------- |Alexander J Turner |A.J.Turner@bath.ac.uk | |Post Graduate |http://www.bath.ac.uk/~chpajt/home.html| |School of Chemistry |+144 1225 8262826 ext 5137 | |University of Bath | | |Bath, Avon, U.K. |Field: QM/MM modeling | ------------------------------------------------------------------- From mireia@klingon.uab.es Fri Feb 14 05:23:04 1997 Received: from klingon.uab.es for mireia@klingon.uab.es by www.ccl.net (8.8.3/950822.1) id EAA12675; Fri, 14 Feb 1997 04:42:40 -0500 (EST) Received: from gavatx.qf.uab.es by klingon.uab.es (AIX 3.2/UCB 5.64/4.03) id AA19338; Fri, 14 Feb 1997 10:36:45 GMT Message-Id: <3304AF42.32A8@klingon.uab.es> Date: Fri, 14 Feb 1997 10:30:26 -0800 From: mireia garcia i viloca X-Mailer: Mozilla 3.01Gold (Win16; I) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: molec.modelingfreewareHew.Packard Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I would like to get a programm to draw models of proteins for Hewlett Packard workstations . Do you know any? THANKS A LOT mireia garcia mireia@klingon.uab.es From ccl@www.ccl.net Fri Feb 14 15:23:13 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id PAA17078; Fri, 14 Feb 1997 15:13:42 -0500 (EST) Received: from uscmail.usc.es for qfsaulo@usc.es by bedrock.ccl.net (8.8.3/950822.1) id PAA11351; Fri, 14 Feb 1997 15:13:31 -0500 (EST) Received: by uscmail.usc.es (5.67b/1.34) id AA11659; Fri, 14 Feb 1997 21:13:34 +0100 Date: Fri, 14 Feb 1997 21:13:34 +0100 (MET) From: Saulo Vazquez Rodriguez To: CCL CCL Subject: De for F-O in FONO Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters: I would want to know the equilibrium dissociation energy (De) for the F-O bond in the FONO molecule. Any indication about this quantity is appreciated. Sincerely, Saulo Vazquez (qfsaulo@usc.es) From youn0015@gold.tc.umn.edu Thu Feb 13 13:23 EST 1997 Received: from bedrock.ccl.net for youn0015@gold.tc.umn.edu by www.ccl.net (8.8.3/950822.1) id NAA07374; Thu, 13 Feb 1997 13:23:07 -0500 (EST) Received: from mhub2.tc.umn.edu for youn0015@gold.tc.umn.edu by bedrock.ccl.net (8.8.3/950822.1) id NAA12773; Thu, 13 Feb 1997 13:23:07 -0500 (EST) Received: from gold.tc.umn.edu by mhub2.tc.umn.edu; Thu, 13 Feb 97 12:23:08 -0600 Received: by gold.tc.umn.edu; Thu, 13 Feb 97 12:23:08 -0600 Date: Thu, 13 Feb 1997 12:23:06 -0600 (CST) From: Eva C Young To: chemistry@www.ccl.net Subject: Internet Class on Biocatalysis/Biodegradation Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII University of Minnesota BIOC/MicE 5309 -- BIOCATALYSIS & BIODEGRADATION A Completely Internet course http://www.cee.umn.edu/biodeg/ Class meets at the time of your choosing --via the Internet and World Wide Web International classmates Regular 4 credit course --can be taken for Graduate credit Course topics: * Biodegradation of hazardous compounds * Authoring World Wide Web Pages * Biocatalysis for the chemical industry * Natural & directed evolution of enzymes * World Wide Web sites on Environmental Biotechnology * Finding and evaluating the reliability of Biocatalysis/Biodegradation information Instructors: * Professor Larry Wackett wackett@biosci.cbs.umn.edu * Professor Lynda Ellis lynda@umnhcs.labmed.umn.edu Registration for this course is now open! The course will begin on Monday, February 24. The study guide, including a reprint packet, will be mailed to students as soon as they register - international students are encouraged to register early to facilitate receiving the reprints before the course starts. Registration for this course will close on February 24 or when the enrollment limit of 10 students has been reached, whichever comes first. We next expect to open registration for this course in October 1997. Current information about this course, including how to register for it, is found at: http://www.cee.umn.edu/biodeg/ Eva C. Young Department of Biochemistry University of Minnesota Minneapolis, Minnesota 55455 http://chet.medc.umn.edu/~young/index.html From Y0H8797@ACS.TAMU.EDU Sun Feb 16 18:23:36 1997 Received: from VMS2.TAMU.EDU for Y0H8797@ACS.TAMU.EDU by www.ccl.net (8.8.3/950822.1) id RAA07341; Sun, 16 Feb 1997 17:33:06 -0500 (EST) Date: Sun, 16 Feb 1997 16:33:07 -0600 (CST) From: YONG HUANG To: CHEMISTRY@www.ccl.net Message-Id: <970216163307.20427428@ACS.TAMU.EDU> Subject: Any simple way to measure delocalization? A quick question. Is there any simple way to measure electronic delocaliza- tion? We know tryptophan is probably the most delocalized in terms of electron density among all the naturally occurring amino acids. Phenyl- alanine may be second, glycine and proline very localized and so on. Any quantitation has been done? Thanks for your help. Yong