From stoutepf@carbon.dmpc.com Tue Feb 6 01:25:41 1996 Received: from gatekeeper.es.dupont.com for stoutepf@carbon.dmpc.com by www.ccl.net (8.6.10/950822.1) id BAA25981; Tue, 6 Feb 1996 01:20:35 -0500 Received: by gatekeeper.es.dupont.com; id AA05744; Tue, 6 Feb 96 01:19:07 -0500 Received: from [158.117.200.143] (llm200143.dmpc.com [158.117.200.143]) by carbon.dmpc.com (8.6.9/8.6.9) with SMTP id BAA02596; Tue, 6 Feb 1996 01:16:51 -0500 X-Sender: stoutepf@carbon.dmpc.com (Unverified) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Organization: The DuPont Merck Pharmaceutical Company X-Mailer: Eudora Pro 2.1.4 for Macintosh X-Url: http://www.halcyon.com/stouten/index.html Date: Tue, 6 Feb 1996 01:19:06 -0500 To: stoutepf@carbon.dmpc.com (Recipient list suppressed) From: stoutepf@carbon.dmpc.com (Pieter Stouten) Subject: Incoming mail directory gone ... If you had sent me mail on Sunday 4 or Monday 5 February, please send it again. Our incoming mail directory was accidentally blown away during a systems rebuilt. Sorry for any inconvenience, Pieter. -- Pieter Stouten || Nothing shocks me; Computer Aided Drug Design Group || The DuPont Merck Pharmaceutical Company || I am a scientist! P.O. Box 80500, Wilmington, DE 19880-0500 || Phone: +1 (302) 695 3515 || -- Fax: +1 (302) 695 9090 || Internet: stoutepf@carbon.dmpc.com || Indiana Jones From noy@atc.atccu.chula.ac.th Tue Feb 6 01:47:35 1996 Received: from atc.atccu.chula.ac.th for noy@atc.atccu.chula.ac.th by www.ccl.net (8.6.10/950822.1) id BAA26154; Tue, 6 Feb 1996 01:32:20 -0500 Received: by atc.atccu.chula.ac.th (5.57/CFTHAI-2e1.ULTRIX) id AA04049; Tue, 6 Feb 96 13:39:48 GMT From: noy@atc.atccu.chula.ac.th (Teerakiat Kerdcharoen) Message-Id: <9602061339.AA04049@atc.atccu.chula.ac.th> Subject: Summary, Free Energy Calculation To: chemistry@www.ccl.net Date: Tue, 6 Feb 1996 13:39:47 +0000 (WET) X-Mailer: ELM [version 2.4 PL20] Content-Type: text Content-Length: 2446 Thanks sincerely to all correspondences of my question concerning literatures to the free enrgy calculations. take care, Noy ========================================================= From: hebant@ext.jussieu.fr (Pascal HEBANT) Subject: Re: CCL:free energy calculation Status: OR Hi, I do not know if it good, but it is one of mine P. Hebant, G. Picard, theochem, 358, 39-50 (1995) Hope it will help you, we have performed thermostatistical calculations from DFT results. Pascal ------------------------------------ From: Keith.Refson@earth.ox.ac.uk Dear Teerakiat, > Could somebody kindly point me out good > references of how free energy is calculated by molecular > simulations Look at @book{allen:87, ADDRESS = {Oxford}, AUTHOR = {M. P. Allen and D. J. Tildesley}, PUBLISHER = {Clarendon Press}, TITLE = {Computer simulation of liquids}, YEAR = 1987 } chapter 7, D. Frenkel "Lecture Notes on Free Energy Calculations", ch 1.5, in "Computer Simulation in Materials Science", eds M. Meyer and V. Pontikis, NATO ASI series E205, Kluwer,1991 sincerely Keith Refson ------------------------------------------ From: ross@cgl.ucsf.EDU There are some references in the AMBER manual for the Gibbs free energy program - the manuals are on http://www.amber.ucsf.edu/amber/ Bill Ross --------------------------------------------- From: best@chem.psu.edu You might want to check out some papers by Kollman. A starting point may be a Science article on p. 564 of Vol 236. Scott Scott Best best@bogosity.chem.psu.edu (814) 863-7591 ------------------------------------------------------ From: Christoph.Sotriffer@uibk.ac.at (Christoph A. Sotriffer) Hello Noy! I saw your posting to CCL and think I can give you 3 references of interesting review articles, which may provide a good starting point to enter in the field of free energy calculations. - D.L.Beveridge, F.M.DiCapua: Free Energy via Molecular Simulation: Applications to Chemical and Biomolecular Systems Annu. Rev. Biophys. Biophys. Chem. 1989, 18, 431-492 - T.P.Straatsma, J.A.McCammon: Computational Alchemy Annu. Rev. Phys. Chem. 1992, 43, 407-435 - P. Kollman: Free Energy Calculations: Applications to Chemical and Biochemical Phenomena Chem. Rev. 1993, 93, 2395-2417 Best wishes and best greetings from Innsbruck! Christoph From Pgraver@aol.com Tue Feb 6 06:10:46 1996 Received: from emout07.mail.aol.com for Pgraver@aol.com by www.ccl.net (8.6.10/950822.1) id GAA28073; Tue, 6 Feb 1996 06:03:40 -0500 From: Received: by emout07.mail.aol.com (8.6.12/8.6.12) id GAA22729; Tue, 6 Feb 1996 06:02:20 -0500 Date: Tue, 6 Feb 1996 06:02:20 -0500 Message-ID: <960206060215_137103073@emout07.mail.aol.com> To: woster@wizard.pharm.wayne.edu, jkl@ccl.net, chemistry@www.ccl.net, zhao@biosci.arizona.edu, mol-diversity@listserv.arizona.edu, cody@iodine.hwi.buffalo.edu Subject: PFIZER CENTRAL RESEARCH CAREER OPPORTUNITY Excellent Career Opportunities Available with a leader in the pharmaceutical company: Pfizer Central Research in Groton, Connecticut. To learn more, call or send CV: Patricia Graver Excalibur Human Resources, Inc. 5 Independence Way Princeton, NJ 08540 609-452-0952; message center: 800-922-5427 Pgraver@aol.com POSITIONS: Manager, Molecular Modeling & Research Scientist(s) RESPONSIBILITIES: This Manager, Molecular Modeling will work with synthetic chemists in the Exploratory & Medicinal Chemistry groups & will directly supervise PhD scientists involved in the application of computational & modeling methods to facilitate efforts in combinatorial chemistry, chemical diversity, pharmacophore development, lead optimization & structure assisted drug design. This Manager will not only coordinate the modeling group activities, but also contribute directly by participating on projects. Additional responsibilities will include maintaining an up to date awareness of the literature & competition, conducting regular staff meetings, reviewing & guiding priority driven resource allocations, completing performance evaluations, mentoring & fostering career growth, initiating & preparing research reports, strategic plans, licensing agreements & quarterly presentations. REQUIREMENTS: Required is a PhD in computational or physical chemistry & ideally post-doc experience in computational methods. Experience in computational chemistry, working with chemists in a pharmaceutical drug discovery environment doing pharmacophore design, lead optimization & structure based drug design is required. The successful candidate should have strong programming skills & the ability to work in a UNIX environment. Background in statistical mechanics is preferred & experience with the Sybyl Programming Language would be useful. Supervisory experience of other PhD scientists in a team goal oriented environment would be ideal. The successful candidate should have substantive scientific credentials including demonstrated abilities in developing new scientific concepts, scientific leadership & oral presentation skills. POSITION REPORTS TO: Assistant Director, Protein & Molecular Structure Group; Molecular Science Dept. REASON FOR OPENING: New Position COMPENSATION: Commensurate With Experience  From owner-chemistry@ccl.net Tue Feb 6 10:25:50 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id KAA01347; Tue, 6 Feb 1996 10:18:32 -0500 Received: from mudfence.ce.psu.edu for posting@omnibus.ce.psu.edu by bedrock.ccl.net (8.7.1/950822.1) id KAA08949; Tue, 6 Feb 1996 10:18:29 -0500 (EST) Received: from omnibus.ce.psu.edu (omnibus.ce.psu.edu [128.118.35.3]) by mudfence.ce.psu.edu (8.6.9/A/UX 3.1) with SMTP id KAA03724; Tue, 6 Feb 1996 10:18:19 -0500 Message-ID: Date: 6 Feb 1996 10:05:57 -0500 From: "posting" Subject: Request to post Chromatography Short Courses To: bedward@cms.cc.wayne.edu, chemistry@ccl.net, listmgr@cren.org, pbrady@che2.che.umn.edu X-Mailer: Mail*Link SMTP-MS 3.0.2 Dear list owner or administrator: We believe that you will find the following information of interest to your subscribers and are offering it for your consideration. If you decide to post it to your listserv, we would appreciate your including our address in the posting (posting@cde.psu.edu). It is our goal to provide useful information to interested individuals. Please let us know if you plan to post it to your listserv, and we will make sure you receive information on similar postings in the future. If you have any suggestions or comments about how we can best meet the needs of your group, or if you would like us to remove your group from future postings, we welcome your input. Thank You. Penn State Continuing and Distance Education POSTING: Expand Your Knowledge of Biotechnology at Penn State Biotechnology and Bioprocessing Short Courses 1996 Frear Laboratory and the Bioprocessing Pilot Plant University Park Campus State College, Pennsylvania. a continuing and distance education service of the Eberly College of Science Visit our Website: http://www.cde.psu.edu/Biotechnology/ Purpose Whether you are new to the field of biotechnology or an experienced scientist who wishes to expand your knowledge and skills, Penn State's Biotechnology and Bioprocessing Training Short Courses program will provide you with important technical information, as well as new ideas and approaches to biotechnology research and development. Our courses stress hands-on laboratory experience, and small class sizes help to enhance your learning and answer your questions. Informal discussions with faculty and other participants on practical solutions and new approaches to biotechnology and bioprocessing problems complement the laboratory activities. Participants will have the opportunity to see and use equipment in the Bioprocessing Resource Center Pilot Plant. This facility is available for process testing, validation, scale-up, and equipment demonstrations, and is designed for experimentation in microbial fermentation, tissue culture, and product separation and purification. The Biotechnology and Bioprocessing Training Short Courses program gratefully acknowledges the support of the following Penn State entities: Eberly College of Science, Department of Biochemistry and Molecular Biology, Department of Chemical Engineering, Department of Food Science, Department of Veterinary Science, Bioprocessing Resource Center, and Biotechnology Institute facilities. Key Features - An emphasis on hands-on laboratory sessions - Limited enrollments with an informal and individualized learning environment - Course notes and lab protocols organized and bound for future reference - Curriculum and speakers carefully selected to emphasize practical approaches - New facility designed for professional courses and training - Pilot plant scale equipment demonstrations - Continuing Education Units (CEUs) provided and based on a standard of 1 unit per 10 hours of classroom contact Polymerase Chain Reaction Technology March 5-8, 1996 Polymerase Chain Reaction Technology (PCR) is a short course designed for researchers with little or no knowledge of PCR and for those who wish to expand their skills in this powerful, relatively new technology. It is especially useful for industry professionals who want to utilize recombinant DNA and modern molecular biology methods in their process design, as PCR is a very sensitive, fast and cost-effective technology. Knowledgeable Penn State faculty and our professional hands-on training team, along with representatives from Perkin Elmer, will provide participants with daily presentations and laboratory exercises that will cover some of the important applications of PCR in specific areas of research and development. Fermentation Methods and Scale-up Strategies March 19-22, 1996 June 11-14, 1996 October 8-11, 1996 Fermentation Methods and Scale-up Strategies provides in-depth knowledge of the processes and latest technologies used in laboratory and pilot-scale microbial fermentation. Hands-on experiments with various fermentors introduce principles of fermentation operations and new approaches to biotechnology research and development. Scale-up Strategies for Animal Cell Culture April 23-26, 1996 September 17-20, 1996 Scale-up Strategies for Animal Cell Culture provides experience with such bioreactor systems as stirred-tank, hollow fiber, and microcarrier. Presents hands-on experience with bench- and pilot-scale bioreactors for culture of anchorage-dependent and suspension cells and how to scale up from T-flasks to reactors. Mammalian Cell Culture Methods May 21-24, 1996 November 5-8, 1996 Mammalian Cell Culture Methods is designed to develop and improve participants' skills in culturing mammalian cells, emphasizing laboratory work and including modern techniques used with mammalian cell cultures. Lectures provide background material to facilitate the understanding of principles, techniques, and applications of mammalian cell culture, while laboratory work includes practical experience with the latest methods, equipment, and instrumentation. Separation and Purification Strategies for Biotechnology Products; June 25-28, 1996 October 1-4, 1996 Separation and Purification Strategies for Biotechnology Products helps participants understand and develop strategies for separating and purifying proteins, recombinant DNA products, and monoclonal antibodies. The course features laboratory demonstrations of cell disruption, centrifugation, microfiltration, ultrafiltration, process chromatography techniques, and capillary electrophoresis. Using state-of-the-art equipment, the experiments help participants to integrate theory with practice and to understand practical operations and issues of separating and purifying biotechnology products. Monoclonal Antibody Production and Purification August 13-16, 1996 Monoclonal Antibody Production and Purification is a four-day practical training course which has been specifically designed for R&D scientists interested in the techniques used in process scale production and purification of monoclonal antibodies. The course is also suitable for those scientists wishing to update their knowledge and practical skills in chromatographic unit operations. For the production sessions, participants will become familiar with animal immunization, blood collection, cell fusion, screening protocols, as well as scale-up strategies for hybridoma production. Monoclonal IgG from a hybridoma cell culture supernatant will be used as the source material for the purification sessions. During the practical sessions participants will also learn how to scale up the methodology that they have developed and how to automate the total process. At each stage the purity level of the monoclonal IgG will be checked using automated electrophoretic development and staining techniques. Yields of the IgG will also be calculated. All relevant theoretical aspects will be covered in lectures and discussion sessions. Chromatographic procedures will all be carried out on fully automated BioPilot chromatography systems using affinity, ion exchange, hydrophobic interaction, and gel filtration techniques. Information or Registration To receive brochure with registration materials or to register by phone using your VISA or MasterCard, call 1-800-PSU-TODAY (1-800-778-8632), or send us an e-mail with your name, address, phone number, fax number, and Internet address to ConferenceInfo2@cde.psu.edu --Please be sure to reference Hands-on Biotechnology Training and the specific course(s) in which you are interested in all correspondence. About Content Short course content or other biotechnology and bioprocessing training programs Dr. Kamal Rashid, program director or Ms. Stephanie Smith, program assistant Department of Biochemistry and Molecular Biology Eberly College of Science The Pennsylvania State University 203 South Frear Laboratory University Park PA 16802-6005 phone (814) 863#031#-1918 or 863-5487 fax (814) 863-7024 About registration Ms. Barbara Impellitteri, conference planner Conferences and Institutes The Pennsylvania State University Edward Building University Park PA 16801-2765 phone (814) 863-1738 fax (814) 865-3749