From SCABANIS@KENTVM.KENT.EDU Sun Nov 27 19:15:19 1994 Received: from phem3 for SCABANIS@KENTVM.KENT.EDU by www.ccl.net (8.6.9/930601.1506) id SAA08211; Sun, 27 Nov 1994 18:55:44 -0500 Received: from KENTVM.KENT.EDU (MAILER@KENTVM) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HJZG8AJ5HC94DPJ1@phem3.acs.ohio-state.edu>; Sun, 27 Nov 1994 18:55:38 EDT Received: from KENTVM.KENT.EDU (NJE origin SCABANIS@KENTVM) by KENTVM.KENT.EDU (LMail V1.2a/1.8a) with BSMTP id 5912; Sun, 27 Nov 1994 18:55:20 -0500 Date: Sun, 27 Nov 1994 18:40:56 -0500 (EST) From: Steve Cabaniss Subject: Symposium: Chicago ACS To: Computational Chemistry List Message-id: <01HJZG8AJ5HE94DPJ1@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT Call for Presentations Molecular Modeling in Environmental Chemistry Fall ACS meeting, 1995, Chicago IL Environmental and Computational Divisions Applications of molecular modeling calculations to problems in environmental chemistry We anticipate sessions on surfaces, organic and inorganic pollutants, reaction and toxicity mechanisms, and property predictions. We hope this symposium will provide a bridge between practicing environmental scientists and the computational community. Abstracts are due April 15, 1995 HOWEVER: We would like to hear from potential presenters before then, both to aid in planning and because publication is possible (we will not pursue this without polling possible presenters first). Organizers: Steve Cabaniss SCabanis@KentVM.Kent.Edu Dept. Chemistry, Kent State Univ., Kent OH 44242, (216) 672-3731 Sam Traina, Dept. Environmental Science Ohio State University, 2021 Coffey Rd. Columbus, OH 43210, (614) 292-9037 Krishnan Namboodiri nke@nesc.epa.gov Martin Marietta Services, (517) 894-7665 From weifan@mmlrs5.pha.unc.edu Wed Nov 23 16:14:10 1994 Received: from mmlrs5.pha.unc.edu for weifan@mmlrs5.pha.unc.edu by www.ccl.net (8.6.9/930601.1506) id QAA02886; Wed, 23 Nov 1994 16:01:26 -0500 Received: by mmlrs5.pha.unc.edu (AIX 3.2/UCB 5.64/4.03) id AA08860; Wed, 23 Nov 1994 15:53:33 -0500 From: Date: Wed, 23 Nov 1994 15:53:33 -0500 Message-Id: <9411232053.AA08860@mmlrs5.pha.unc.edu> To: chemistry@ccl.net Subject: Force Field Parameters for HEME group Dear netters, I am modeling cytochrome P450 enzymes. I wonder if anybody knows: (1) any parameters ( Molecular Mechanics force field parameters ) for HEME group; (2) atomic charges of the atoms of HEME group including Fe. Any information may help. Thank you! Weifan Lab for Molecular Modeling School of Pharmacy UNC-Chapel Hill NC 27599-7360 From groot@organon.akzonobel.nl Fri Nov 25 08:14:43 1994 Received: from apou01.akzonobel.nl for groot@organon.akzonobel.nl by www.ccl.net (8.6.9/930601.1506) id HAA19464; Fri, 25 Nov 1994 07:34:52 -0500 Received: by apou01.akzonobel.nl (5.65/AKZO-WvdL/941013) id AA08814; Fri, 25 Nov 1994 13:34:25 GMT Received: by poppy.oss.akzonobel.nl (931110.SGI/930416.SGI) for @apou01.akzonobel.nl:chemistry@oscsunb.ccl.net id AA18617; Fri, 25 Nov 94 13:34:38 GMT Date: Fri, 25 Nov 94 13:34:38 GMT From: p.grootenhuis@organon.akzonobel.nl (Peter Grootenhuis) Message-Id: <9411251334.AA18617@poppy.oss.akzonobel.nl> To: chemistry@oscsunb.ccl.net Subject: disulfide bonds Cc: groot@poppy.oss.akzonobel.nl Reply-To: p.grootenhuis@organon.akzonobel.nl Netters, i want to design some additional disulfide bonds in a protein structure and i am wondering whether there is software that will help you to locate optimal positions for the corresponding point mutations. Please mail to me and I will summarize and post to the List. -------------------------------------------------------------------------------- Dr. Peter D.J. Grootenhuis --- CMC dept. RK2330 --- N.V. Organon P.O. Box 20 --- 5340 BH Oss --- The Netherlands Phone: 31-4120-61920 --- Fax: 31-4120-62539 E-mail: p.grootenhuis@organon.akzonobel.nl -------------------------------------------------------------------------------- From young@jschem.korea.ac.kr Sun Nov 27 01:18:52 1994 Received: from jschem.korea.ac.kr for young@jschem.korea.ac.kr by www.ccl.net (8.6.9/930601.1506) id BAA03434; Sun, 27 Nov 1994 01:18:48 -0500 Received: (from young@localhost) by jschem.korea.ac.kr (8.6.9/8.6.9) id PAA01112 for chemistry@ccl.net; Sun, 27 Nov 1994 15:49:17 +0900 From: HyunSu Kim Message-Id: <199411270649.PAA01112@jschem.korea.ac.kr> Subject: NLO property calculation. To: chemistry@ccl.net Date: Sun, 27 Nov 1994 15:49:16 +0900 (JST) Dear Netters, Mopac and Gamess packages can calculate second polarizability which is independent on light source wavelength. But I hope to get beta values around various wavelengths of light source. Actually, I tested qcpe651 software which is a package for this purpose, but I coundn't get reasonable values which is similar with experimental values. NLO(Nonlinear Optical Proprties) calculation software ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Is there anyone who can give me a advice to obtain resonable beta values? I hope to know how to get some software to be able to calculate nonlinear optical properties. Any responces will be appreciated. I'll summarize the responses! ---------------------------------------------------------------------------- Korean Chemical Society BBS SysOp. Physical Chemistry Lab on Korea University, Seoul, Korea. young@jschem.korea.ac.kr -----------------------------------------------------------------------------