From mei@atlas.rc.m-kasei.co.jp Mon Sep 27 19:48:35 1993 From: mei@atlas.rc.m-kasei.co.jp (Akinori MURAKAMI) Message-Id: <9309270148.AA04273@atlas.rc.m-kasei.co.jp> To: smb@smb.chem.niu.edu (Steven Bachrach) Subject: Re: Problems with CASSCF in Gaussian? Date: Mon, 27 Sep 93 10:48:35 +0900 For CASCF part in Gaussian92 >> Steven Bachrach wrote >> I recently perused Feller's report comparing a variety of >> computational codes and computers. One interesting point I >> noted is that Gaussian-90 and Gaussian-92 both gave the >> wrong CASSCF energy for ethylene using the 6-311++G** basis >> set. Also, without naming names, at the Chicago ACS meeting, a >> reliable source told me that the CASSCF routines in Gaussian >> are wrong. >> Without generating a major flame war, what is the general feeling >> concerning the CAS codes in Gaussian? My only experience with CAS >> was that the original makefile for G90 for SGI was incorrect - that >> the -static flag needed to be included for the CAS links. I have used CASSCF in Gaussian92 and HONDO8.4. Both program produce same energy if the program converged. So, I think Gaussian92 and HONDO properly work. There are a following trends. 1. Gaussian is faster than HONDO in timing 2. Gaussina is unstable than HONDO in convergence, etc. Sometime Gaussian converge to upper energy than HONDO So, I use both program. If I have a converged WF, I can use Gaussian for after calculation(Optimization, IRC). Thank M. Dupuis and M. Robb for those program are available Akinori MURAKAMI Mitsubishi Kasei Corporation From sliu@mastermodel.ps.uci.edu Sun Sep 26 15:50:14 1993 Message-Id: <9309270650.AA18631@mastermodel.ps.uci.edu> To: chemistry@ccl.net Subject: Typical timestep in Langevin Dynamics Date: Sun, 26 Sep 93 23:50:14 -0800 From: Song Liu Dear Everyone : Can anyone with experince with Langevin dynamics tell me what the typical timestep is used . Thanks! Song From AZHARI%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu Mon Sep 27 11:53:32 1993 Date: Mon, 27 Sep 1993 11:53:32 +0000 (O) From: AZHARI%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu Subject: RDIR/NEWrunning HONDO\7 on 5000 DECstation To: chemistry@ccl.net Message-Id: <01H3FXAY0XQA0008C2@EGFRCUVX.BITNET> Hi Netters: Did any one able to get HONDO/7, avaliable from QCPE, to run on Digital 3100 or 5000 DECstation and which version, Silicon Graphics or IBM RS/6000. Many thanks. Adel El-Azhary Chemistry Department Cairo University Giza, Egypt. Bitnet : AZHARI@EGFRCUVX From DURRAN@chem.surrey.ac.uk Fri Sep 27 14:09:45 1993 Message-Id: To: CHEMISTRY@ccl.net From: Michael Organization: Chemistry Department, Uni of Surrey Date: 27 Sep 93 14:09:45 GMT Subject: TX90 ab initio program Hi folks ! I'm a new research student working on ab initio calculations of NMR chemical shift. I have a copy of 'TX90' that I am currently learning to use, especially using the 'SHIFT' option. I would be grateful if anybody could share their experiences of using this program with me. Thanks... Mike DURRAN@chem.surrey.ac.uk From yama@molbio.ethz.ch Mon Sep 27 16:00:30 1993 From: Bernhard Anton Pabsch Date: Mon, 27 Sep 93 15:00:30 +0100 Message-Id: <9309271400.AA22335@noldi> To: CHEMISTRY@ccl.net Subject: Geometry and partial charges of reduced bond peptides Dear netters, trying to simulate reduced bond peptides i would like to learn about the geometries and the partial charges of the -C-CH2-NH2+-C- fragment. Maybe you have done such MD simulations or used ab initio or semiempirical methods to calculate them or know references to that subject. Any help is appreciated. Please mail directly to me. I will summarize the results later. Thanks for listening bap __________________________________________________________________________ Bernhard A. Pabsch yama@molbio.ethz.ch Laboratorium fuer organische Chemie MOM_10@CZHETH5A.bitnet ETH Hoenggerberg (HPM G32) Tel. ++41 1 377 34 89 CH-8093 Zuerich/Switzerland Fax ++41 1 372 00 53 __________________________________________________________________________ From PATTABIR@FCRFV2.NCIFCRF.GOV Mon Sep 27 07:33:58 1993 Date: Mon, 27 Sep 1993 11:33:58 -0400 (EDT) From: "N. Pattabiraman (301)-846-5705" To: chemistry@ccl.net Message-Id: <930927113358.20200381@FCRFV2.NCIFCRF.GOV> Subject: AVS Dear Netters: I would like to know more about AVS. Could anyone have experience in AVS modules for computational Chemistry and molecular modeling? Thanks in advance Pat N. Pattabiraman Phone : (301)846-5705 FAX : (301)846-5762 From gford@sgi1.chem.smu.edu Mon Sep 27 03:37:00 1993 Message-Id: Date: Mon, 27 Sep 93 10:37 PDT From: gford@sgi1.chem.smu.edu (George P. Ford) To: CHEMISTRY@ccl.net Subject: Calculation of nmr shifts Dear Netters: A departmental colleage is trying to find our what software is available for the quantum mechanical prediction of nmr shifts. Can anyone help? He is particularly interested in shifts of tin and lead nuclei. I'll gladly summarize responses for the net. Thanks, George =========================================================================== George P. Ford | email: gford@sgi1.chem.smu.edu Department of Chemistry | voice: (214) 768-2479 Southern Methodist University | fax: (214) 768-4089 Dallas, Texas 75275 | =========================================================================== From chp1aa@surrey.ac.uk Mon Sep 27 18:08:11 1993 From: Mr Andrew D Allen Message-Id: <9309271710.AA09766@central.surrey.ac.uk> Subject: DTF: Update To: chemistry@ccl.net Date: Mon, 27 Sep 93 18:10:59 BST I have already had many responses to the DFT request for info, keep them coming and i'll compile a summary of the replies. Most so far have been DFT great!!! can I have a summary, though a few have been very informative I would like to thank Dr. Rainer Stumpe now for his input, I am still going through some of the references. The books as you mentioned are dificult to track down. For those who can't wait I will put a running compilation of the summary on our local ftp site and add to it as more replies come in. The site access is 131.227.110.2, login as ANONYMOUS and give your email as ID/PASSWORD. I will make ascii and postscript versions available. Thanx for all your replies so far. Andy. From vdvk@netcom.com Mon Sep 27 04:11:35 1993 Message-Id: <9309271908.AA01356@netcom6.netcom.com> Date: Mon, 27 Sep 1993 12:11:35 -0800 To: chemistry@ccl.net From: vdvk@netcom.com (Didier J. Vanderveken) Subject: List of Molecular Modeling Programs Dear Netters, I would like to propose to create a list, as complete as possible, of molecular modeling programs. The programs MUST be able to display a molecular structure from Cartesian, internal, or fractional coordinates. As a first step, I would ask only to the authors or distributors to send me the appended form. A first version of the database will be posted October 4 in the pub/vdvk directory at netcom5.netcom.com and the list of program names will be send to the chemistry mailing list. At this time, if the program you are using is missing, feel free to send a form to me. If Jan Labanowski agrees, an updated list will be posted at the osc server by the end of October. Thanks in advance for your cooperation, Didier Vanderveken Catalytica Inc. email: vdvk@netcom.com 430 Ferguson Drive phone: +1-415-940-6241 Mountain View CA 94043-5272 fax: +1-415-960-0127 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - The format of the database will be like a mailbox. People would be able to read it with their mail reader. I would like to limit my job to the merging of all emails. Anonymous posting will not be accepted and your email address will appear in the database. The subject line MUST be the type of computer (UNIX, PC, Mac) and the name of the program, like: UNIX MyProgram Feel free to remove a line or to duplicate a line. Each line must start with one of the defined keyword. If you would like to see more keywords, send me a separate email. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Program_Name: Program_Version: latest version available Program_Date: date of the latest version Topic: simple_molecule, drug, crystal, polymer, protein, inorganic, ... Bibliographic_Ref: If you published an article about your program Input_Format: PDB, CSD, ORTEP, XYZ, MOPAC, ... Output_Format: PDB, CSD, ORTEP, XYZ, ... Molecular_Model: wire, stick, stick_and_ball, CPK, ribbon, alpha_trace, ... Output_Type: display, PostScript, HPGL, PICT, GIF, ... Operating_System: Unix, Mac, MSDOS, Windows, ... Computer_Type: IBM RS/6000, SGI Indigo, ... Hardware_Requested: dials, coprocessor, ... Hardware_Supported: stereo_display, ... Graphic_Library: GL, PHIGS, X11, ... Distribution_Method: public_domain, freeware, shareware, commercial, ... Ftp_Site: Ftp_Directory: Price_Academic: Price_Private: Contact_Affiliation: Contact_Name: Contact_Phone: +1-234-567-8901 (international number of the headquarters) Contact_Fax: Contact_Email: Catalytica Inc. email: vdvk@netcom.com 430 Ferguson Drive phone : +1-415-940-6241 Mountain View CA 94043-5272 fax : +1-415-960-0127 From AMS@npd1.ufpe.br Mon Sep 27 12:42:08 1993 Date: Mon, 27 Sep 1993 15:42:08 -0300 From: AMS@npd1.ufpe.br Subject: Biradical calculations using AM1 and PM3 To: chemistry@ccl.net Message-Id: <01H3G51IQ4K28Y50LH@NPD1.UFPE.BR> Dear Netters, We would like to know the reliability of biradical calculations of organic molecules using AM1 or PM3. As a test, we computed the ozone molecule whose ground state is known to be a triplet biradical. However, both methods predicted this molecule to be in a "betainic" closed shell ground state: Heat of Formation (Kcal/mole) of the Ozone molecule Closed-Shell Triplet Biradical ----------------------------------- AM1 37.75 38.48 PM3 51.10 52.54 ----------------------------------- Do any of you have any experience in the reliability of biradical MOPAC calculations? Do you know any paper(s) that deal with the subject? Thank you. ************************************************************************ * * * Alfredo Mayall Simas e-mail: AMS@npd1.ufpe.br * * Departamento de Quimica Fundamental Fax: (081) 271-8442 * * Universidade Federal de Pernambuco Office: (081) 271-8440 x 37 * * 50.739-000 Recife, PE CCEN: (081) 271-8400 * * Brasil Home: (081) 268-2588 * * * ************************************************************************ From CHAMANKHAH@sask.usask.ca Mon Sep 27 10:57:05 1993 Date: Mon, 27 Sep 1993 16:57:05 -0600 (CST) From: CHAMANKHAH@sask.usask.ca Subject: A Summary of Responses on Training Program for Molecular Modeling To: chemistry@ccl.net Message-Id: <01H3G7WJ5PQAA0VBOD@SKYCAT.USask.CA> Dear netters; A couple of weeks ago, I sent the following query about training program in molecular modeling and here is the summary of what I have received. Many thanks to those who responded. ---------------------------------------------------------------------------------------------------------------- > Dear netters; > We are looking for a short term training program including a course and > practical sessions in the area of computer aided drug design and QSAR methods > using known computer programs. Does anyone out there has some information? > We would like to receive responses from both academic and industrial > institutions. > Thanks for your response. --------------------------------------------------------------------------------------------------------------- And here are the responses: --------------------------------------------------------------------------------------------------------------- 1st Response from Professor Martin, Abbott Laboratories: From: IN%"MARTIN@cmda.abbott.com" "MARTIN%CMDA" 16-SEP-1993 11:30:20.08 To: IN%"CHAMANKHAH@sask.usask.ca" CC: Subj: RE: Training program? Don Abraham runs a very comprehensive course at the University of Virginia. He is thinking of expanding it to a general course for anyone who wants to learn. His address is dabraham@ruby.vcu.edu Pattern recognition: I would suggest that you use the standard routines in SAS. It has principal components, factor analysis, discriminant analysis, non-linear mapping, and many variants of cluster analysis. Yvonne Martin Abbott Laboratories -------------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------------- 2nd Response from David Larson: From: IN%"larson@caesar.iaf.uiowa.edu" "David Larson" 16-SEP-1993 12:35:33.08 To: IN%"CHAMANKHAH@sask.usask.ca" CC: Subj: RE: Again about Training and Pattern recognition Program The University of Iowa Image Analysis Facility offers two courses in Molecular Modeling Techniques as well as various workshops throughout the year. We run SYBYL from Tripos Associates, Inc., as well as numerous other programs, on Silicon Graphics workstations. Following is additional molecular modeling information and services available at the UI Image Analysis Facility. Hope this helps. Please let me know if I can be of further assistance. Best regards, Dave Larson ------------------------------------------------------------------------------- Dave Larson | Image Analysis Facility, 70 EMRB University of Iowa | Iowa City, IA 52242 larson@caesar.iaf.uiowa.edu | (319) 335-7900 ------------------------------------------------------------------------------- SUMMER RESEARCH WORKSHOPS Several Research Facilities will be offering a series of introductory and hands-on workshops on a variety of research techniques on June 11 - 13, 1993 Each workshop will be one to fours hours in length and many are offered more than once. Attendees will have an opportunity to attend several different workshops during the day. The workshops are open to anyone including students, faculty, staff and non-University individuals. Two Workshops on Molecular Modeling are being offered as part of the Summer Workshops. Introductory Molecular Modeling Workshop: 76 EMRB, 10:00 am - 12:00 pm and 3:00 - 5:00 pm. This workshop introduces modeling and analysis of molecular structures through the use of computer-based computations and three-dimensional graphics. Attendees will build molecules in hands-on labs. Workshop numbers: JH1,JH2 Biopolymer Molcular Modeling Workshop: 76 EMRB, 1:30 -3:30 pm. This workshop extends the techniques used in the workshops JH1 and JH2. Attendees will build a biopolymer and perform a minimization using annealing and use a dynamics simulation to transform the molecule. Workshop number: KH Facilities Participating in The Summer Workshops include: Central Research Facilities Central Electron Microscopy High Resolution Mass Spectrometry Image Analysis Fermentation Nuclear Magnetic Resonance (NMR) College of Medicine Facilities Cell Culture/Tissue Hybridoma DNA Electron Spin Resonance Flow Cytometry Gas Chromotography/Mass Spectrometry Nuclear Magnetic Resonance (NMR) Protein Structure Weeg Computing Center Advanced Research Computing Services for more information regarding The Summer Workshops contact The Conference Center 319-335-3231 ------------------------------------------------------------------------------- Molecular Modeling Resources ---------------------------- University of Iowa Image Analysis Facility Workstations Image Analysis has six workstations which may be used to perform molecular modeling using the SYBYL software package. Time on the these workstations can be reserved on the sign-up sheets on the wall in room 76 EMRB. Workstation 4D120GTX (Silicon Graphics) 76 EMRB Elan (Silicon Graphics) 76 EMRB Indigo (Silicon Graphics) 76 EMRB Macintosh IIci 76 EMRB Macintosh IIfx 76 EMRB PS350 (Evans and Sutherland) 70 EMRB The Macintosh workstations must either Nitro or a terminal emulation software package to communicate with SYBYL on the SG workstations. Software -------- Sybyl General Molecular Modeling Modules included in Sybyl: Triad NMR - software for analysis of 1-D, 2-D, and 3-D nmr spectroscopic data. Advanced Computations - Conformational Analysis, MOPAC, and support for interfaces to Quantum Chemistry Program Exchange (QCPE) programs. Biopolymer - Protein and Nucleic Acid modeling software QSAR - Quantitative Structure-Activity Relationship Software Polymer - Synthetic Polymer module Composer - Homology matching module Dynamics - Perform molecular dynamics simulations (with solvent support) MOLCAD - Molecular Graphics Program MM3 Allinger's new force field program Protep Protein Topographical Exploration Program Receptor Advanced conformational analysis for drug design *3DB Unity Three dimensional database searching software QSPR Quantitative Structure-Property Relationship Software *Gaussian 85 Molecular Orbital Calculations *Frodo Biopolymer building *TOM Biopolymer building with energy minimizer Brookhaven Protein Databank Protein database Cambridge Crystallographic Database Molecular database with search capabilities Ribbons Renders protein alpha-carbon backbone as ribbon BOSS (Biochemical and Organic Software) - Monte Carlo simulation program * Software (including MM2, MOPAC, AMPAC) is available but may not be online. If you need other software contact Dave Larson. Hardcopy Devices ---------------- These devices allow users to output the graphic and text information of the molecular modeling experiments to paper or transparency. Device Output Tektronix RGB printer Wax deposition color raster objects to paper or transparency Tektronix Phaser printer Dye Sublimation RGB printer (near photo quality) HP 7550A pen plotter Color pen plots paper or transparency Apple Laserwriter IIg printer Monochrome or Grayscale output Nikon 35 mm camera 35 mm color slides and prints Network ------- Currently the Silicon Graphics and Macintosh computers at Image Analysis are connected to each other via ethernet. The ethernet network is connected to the campus broadband via in IB box. This allows for easy access to Image Analysis computers through the broadband network. The internet addresses for the Silicon Graphics workstations are: tessa.iaf.uiowa.edu 128.255.88.186 melinda.iaf.uiowa.edu 128.255.88.187 sarah.iaf.uiowa.edu 128.255.88.190 binky.iaf.uiowa.edu 128.255.88.196 caesar.iaf.uiowa.edu 128.255.88.195 Image Analysis Facility Molecular Modeling Newsletter ----------------------------------------------------- *Distributed 4-6 times per year *Contains information regarding new resources, seminars, and molecular modeling courses *Contact Dave Larson to get on mailing list 319-335-7900, larson@caesar.iaf.uiowa.edu Molecular Graphics Society -------------------------- contact: Dr. Nicole Van Opdenbosch 1699 South Hanley Road Suite 303 St. Louis, MO 63144 314-647-1099 (Fax: 647-9241) Internet Mailing Lists ---------------------- Send e-mail to the addresses below requesting that you wish to be included on the mailing list. Include your name, affiliation, phone and e-mail address. Normally each service will send you instructions on how to post any questions. Sybyl related questions: sybylreq@quant.chem.rpi.edu General Computational Chemistry: jkl@ccl.net Gaussian programs: moses@gaussian.com Amber program: amber-request@cgl.ucsf.edu Tripos User Meeting ------------------- May 19-21, 1993, St. Louis MO Contact: Marthellen Cain 1-800-323-2960 Student Discounts available ----------------------------------------------------------------------------------------------------------------- ----------------------------------------------------------------------------------------------------------------- ----------------------------------------------------------------------------------------------------------------- 3rd Response from Chris Ruggles: From: IN%"Chris_Ruggles@MSI.COM" "Chris Ruggles" 16-SEP-1993 17:01:35.65 To: IN%"CHAMANKHAH@sask.usask.ca" CC: Subj: RE: Again about Training and Molecular Simulations offers the following training courses in our Molecular Modeling products. Please contact Ms. Jean Kindleberger (617) 229-9800 x500 regarding availability. Thank you. Chris Ruggles Manager, Scientific Support Molecular Simulation Incorporated ================================================================== * Molecular Simulations Inc. * * Training Course Catalog 1993 * ================================================================== LIFE SCIENCES: Course # Course Name ------------------------------ L100 Introduction to QUANTA and CHARMm A three-day course in the operation of QUANTA and CHARMm. Topics will include 2D and 3D structure generation and editing, CHARMm force-field minimizations and dynamics trajectories, conformational searching, and general molecular display functions. Prerequisites: None. L110 Introduction to NMR Compass A two- day course in the operation of NMR Compass. Topics will include the importing of various format 2D and 3D spectral data, spectral display tools, spectral assignment techniques (automatic and manual), analysis of spectral features, tabular manipulation of assignment data and preparation for structure generation. Prerequisites: None. L200 Principles of CHARMm Operation A two-day course in the stand-alone operation of CHARMm 22. Topics will include data I/O, residue topology files, coordinate generation/assignment, nonbonded interactions, energy calculations, minimization, and molecular dynamics simulations. The theoretical basis for the CHARMm force-field and parameterization will be emphasized. Prerequisites: UNIX familiarity and text editing skills are required. L100 highly recommended L220 Advanced Protein Modeling A two-day course in the use of the QUANTA Protein Workbench. Topics will include database searching, protein modification, protein homology model generation, structural analysis techniques, loop generation, fragment searching, side-chain placement and structural comparison methods. Prerequisites: L100 or equivalent. L230 X-RAY Structure Determination A two-day course in the operation of the QUANTA Crystal Workbench. Topics covered will include the generation and display of electron density maps, protein coordinate manipulation, X-PLOR structural refinement techniques, Prerequisites: L100 or equivalent. L235 NMR Structure Determination A two-day course in the operation of the QUANTA NMR Workbench. Topics will include the generation of distance (NOE) and dihedral constraints, using the X-PLOR interface for structural generation (simulated annealing and distance geometry solutions) comparison of "solution" structures. Prerequisites: L100 or equivalent. L240 Principles of X-PLOR Operation A two-day course in the stand-alone operation of X-PLOR. Topics will include data I/O, residue topology files, coordinate generation/assignment, nonbonded interactions, energy calculations, minimization, and molecular dynamics simulations. The theoretical basis for the X-PLOR program and force-field parameterization will be emphasized. Prerequisites: UNIX familiarity and text editing skills are required. ================================================================== MATERIAL SCIENCES Course # Course Name -------------------------- M100 Introduction to CERIUS A three day course in the operation of CERIUS. Topics will include molecular structure generation and editing, crystal structure generation, crystal coordinate editing, unit-cell manipulations, diffraction pattern simulation, Rietveld refinement, and general crystal display modes. Prerequisites: None. M110 Introduction to POLYGRAF A three-day course in the operation of POLYGRAF. Topics will include 3D monomeric structure building, homopolymer and copolymer generation, dendritic structure generation, periodic boundary conditions, and macroscopic property modeling. Use of the DREIDING-II force field and parameters will be emphasized. Prerequisites: None. M200 Crystal Growth/Particulate Modeling A two-day course in the operation of the Crystal growth and Particulate technology modules of CERIUS. Topics will include rates of crystal growth, crystal morphology, lattice energy minimizations, and electro-optical applications. Prerequisites: M100 or equivalent. M210 ProPOLYGRAF Operation A two-day course in the operation of Professional POLYGRAF modules. Topics will include vibrational analysis (infrared and Raman), thermodynamic property prediction, polymeric blends analysis and stress-strain analysis. Prerequisites: M110 or equivalent. M220 Catalyst and Separation Modeling A two-day course in the operation of the Catalyst and Separation modules of Cerius. Topics will include zeolite modeling, diffusion processes, surface and interface modeling and adsorption techniques. Prerequisites: M100 or equivalent ----------------------------------------------------------------------------------------------------------------------- ----------------------------------------------------------------------------------------------------------------------- ----------------------------------------------------------------------------------------------------------------------- 4th Response from Vik Reddy at Tripose: From: IN%"tripos!reddy@wupost.wustl.edu" 9-SEP-1993 16:14:30.28 To: IN%"chamankhah@sask.usask.ca" CC: Subj: training Here at Tripos Associates Inc, a company known for its molecular modeling, QSAR, Database and Analytical software offers training courses in various fields of CAMD and QSAR. My name is Vik Reddy and I am responsible for training dept. here. Some of our training areas are: Molecular mechanics Semi-empirical methods ab initio Conformational searching Pharmacophore mapping Dynamics QSAR CoMFA, etc. For detail infomation, please call me at 1-800-323-2960. Thanks, Vik Reddy. ----------------------------------------------------------------------------------------------------------------------- ----------------------------------------------------------------------------------------------------------------------- ----------------------------------------------------------------------------------------------------------------------- 5th response from Dave: From: IN%"davids@MSI.COM" 9-SEP-1993 12:11:56.08 To: IN%"CHAMANKHAH@sask.usask.ca" CC: IN%"briant@newton.MSI.COM" Subj: RE: Training program? I work for Molecular Simulations in Burlington; we have just released a "basic" QSAR package which provides a statistics and chemical spreadsheet interface onto ChemLab. The software runs on Silicon Graphics workstations, and is targeted at benchchemists rather than computational chemists. If you ar interested, you could contact Clive Briant at Molecular Simulations, at 617-229-9800, or via email at briant@msi.com. Good Luck! -- Dave  From mrigank@imtech.ernet.in Tue Sep 28 03:26:18 1993 Message-Id: <9309272000.AA00456@ern.doe.ernet.in> Date: Mon, 27 Sep 93 21:56:18 +0530 From: Dr. Mrigank To: chemistry@ccl.net Subject: Thanks for B.Brooks address. Hi I posted a querry to find Bernard Brooks e-mail address. I got over 20 replies. I thank you all and request to others not to respond now anymore. Mrigank ---- Dr. Mrigank \/Phone +91 172 45004 x216 Institute of Microbial Technology /\Email: mrigank@imtech.ernet.in P O Box 1304, Sector 39A \/UUCP:...!uunet!sangam!vikram!imtech!mrigank Chandigarh 160 014 India. /\ ==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+ -- Various phillosphers have interpreted the world in varios ways. The point, however, is to change it. From mrigank@imtech.ernet.in Tue Sep 28 03:40:29 1993 Message-Id: <9309272001.AA00484@ern.doe.ernet.in> Date: Mon, 27 Sep 93 22:10:29 +0530 From: Dr. Mrigank To: chemistry@ccl.net Subject: LHRH secondary structure Hi! There are lots of papers on LHRH/GnRH analogs and their structures. I want to find out following: o Is there any consensus in the sec. structure of these peptides ? o Why LHRH itself not been solved ? is it difficul to obtain in large pure quantity or difficult to crystalize ? o Any good review on these topic [recent one ] ? Thanks Mrigank ---- Dr. Mrigank \/Phone +91 172 45004 x216 Institute of Microbial Technology /\Email: mrigank@imtech.ernet.in P O Box 1304, Sector 39A \/UUCP:...!uunet!sangam!vikram!imtech!mrigank Chandigarh 160 014 India. /\ ==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+ -- When I feed the poor, they call me saint. When I ask why the poors do not have food, they call me communist - Archbishop Camaran From vaisman@gibbs.oit.unc.edu Mon Sep 27 17:54:36 1993 Date: Mon, 27 Sep 93 21:54:36 -0400 From: vaisman@gibbs.oit.unc.edu (Iosif Vaisman) Message-Id: <9309280154.AA12602@gibbs.oit.unc.edu> To: chemistry@ccl.net Subject: Scientific Computing & Automation Conference The Scientific Computing & Automation Conference: The Summit for Scientific Computing Hyatt Regency Crystal City, VA (near Washington D.C.) October 11-13 1993 The Scientific Computing & Automation Conference is an interdisciplinary conference which explores the use of new computing and automation technology in science and engineering. This year's conference will have four plenary sessions with speakers from cutting edge laboratories like DuPont-Merck, Scripps Research Clinic and FDA as well as major players like IBM, Microsoft, Apple, Sun, Digital Equipment and Cray Research. There will be more than 60 problem-specific technical application sessions including special symposia in Computational Chemistry and Molecular Modeling, and Collaborative Computing and Electronic Notebooks. Other areas of interest include LIMS, Laboratory Automation, Data Acquisition and Analysis, Multimedia Computing, and Managing Change in the Lab. The six short courses include an Introduction to LIMS, Interfacing Instruments, Strategies for Lab Automation, Introduction to Molecular Modeling, Scientific Information and Computer Networks (including the Internet) and Building Usable Systems (the Human Interface). Finally, there will be a technical demonstration center displaying new technology. Cost: Conference and Short Course: $470 Conference only $395 Short course only $100 (conference fees include two lunches, evening reception, continental breakfast and light refreshments in the afternoon plus full conference materials). For more information or to register call Bill Adam at 1-800-222-0289, ext 473. Fax 1-201-539-3476. Or for more information, e-mail Elliot King, Ph.D., Program Director, at 71127.1231@compuserve.com (please include your fax number in the message).