From TSHEHLA@che.und.ac.za Sat Feb 24 04:30:19 1996 Received: from owl.und.ac.za for TSHEHLA@che.und.ac.za by www.ccl.net (8.7.1/950822.1) id EAA18543; Sat, 24 Feb 1996 04:06:55 -0500 (EST) Received: from ChemFS1.ChE.und.ac.za by owl.und.ac.za with SMTP (PP) id <23363-0@owl.und.ac.za>; Sat, 24 Feb 1996 11:06:37 +0200 Received: from CHEMENG/SpoolDir by che.und.ac.za (Mercury 1.21); 24 Feb 96 11:06:37 +0200 Received: from SpoolDir by CHEMENG (Mercury 1.21); 24 Feb 96 11:06:07 +0200 From: Tankiso Tshehla - PG Organization: University of Natal - Durban To: chemistry@www.ccl.net Date: Sat, 24 Feb 1996 11:05:59 SAST Subject: PC for g94 etc Priority: normal X-mailer: Pegasus Mail v3.22 Message-ID: <1C45647690A@che.und.ac.za> Dear netters; I hope this doesnot increase the noise to unbearable level. I would like to submit an application for a research grant, and as usual funds are hard to come by. I wish to have a pc which can carry out ab initio calculations something in the range of pentium etc, if the money comes through I will by G94. Now the question: Which PC would you recommend for this sort of project and what range of prices are we talking about here? Thanks in advance. T Tshehla From owner-chemistry@ccl.net Sat Feb 24 06:30:19 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id FAA18786; Sat, 24 Feb 1996 05:49:02 -0500 (EST) Received: from risc1.lrm.fi.cnr.it for thep@risc1.lrm.fi.cnr.it by bedrock.ccl.net (8.7.1/950822.1) id FAA15552; Sat, 24 Feb 1996 05:49:00 -0500 (EST) Received: by risc1.lrm.fi.cnr.it (AIX 3.2/UCB 5.64/4.03) id AA17535; Sat, 24 Feb 1996 10:46:55 +0100 From: thep@risc1.lrm.fi.cnr.it (Pornthep Sompornpisut) Message-Id: <9602240946.AA17535@risc1.lrm.fi.cnr.it> Subject: calculate the angle To: chemistry@ccl.net Date: Sat, 24 Feb 1996 10:46:55 +0100 (NFT) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear colleague, I would like to measure an angle between two planar molecules containing 20 atoms per each (however, at least three atoms which could be enough to calculate one plane). All atoms are in cartesian coordinates (pdb format). It is not convenient to calculate manually since I will have to repeat the measurement several times. I will appreciate if anyone know of any programs that can measure the angle between the planes? Thank in advance Thep From tamasgunda@tigris.klte.hu Sat Feb 24 09:30:21 1996 Received: from tigris.klte.hu for tamasgunda@tigris.klte.hu by www.ccl.net (8.7.1/950822.1) id IAA19260; Sat, 24 Feb 1996 08:45:30 -0500 (EST) Message-Id: <199602241345.IAA19260@www.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Sat, 24 Feb 1996 14:46:23 EST Sender: X-MX-Warning: Warning -- Invalid "From" header. From: "tamasgunda@tigris.klte.hu" To: chemistry@www.ccl.net Date: Sat, 24 Feb 1996 14:27:11 +1 MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: Re: CCL:calculate the angle Priority: normal X-mailer: Pegasus Mail/Windows (v1.22) Dear Thep, > I would like to measure an angle between two planar molecules > containing 20 atoms per each (however, at least three atoms which > could be enough to calculate one plane). All atoms are in cartesian > coordinates (pdb format). It is not convenient to calculate manually > since I will have to repeat the measurement several times. > > I will appreciate if anyone know of any programs that can measure the angle > between the planes? > You can do it with Mol2mol, available from Cherwell Scientific Publ .Ltd The Magdalen Centre, Oxford Science Park, Oxford, OX4 4GA Tel: +44 (0)1865 784800 Fax: +44 (0)1865 784801 e-mail: info@cherwell.com or mol2mol@cherwell.com www: http://www.cherwell.com/cherwell/ProdHome/molhome.html ************************************************************************ Tamas E. Gunda, Ph.D. phone: (+36-52) 316666 ext 2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 H-4010 Debrecen Hungary ************************************************************************ From jeremy@med.su.oz.au Sat Feb 24 23:30:30 1996 Received: from blackburn.med.su.oz.au for jeremy@med.su.oz.au by www.ccl.net (8.7.1/950822.1) id XAA26317; Sat, 24 Feb 1996 23:20:25 -0500 (EST) Received: (jeremy@localhost) by blackburn.med.su.oz.au (8.6.11/8.6.4) id PAA03284 for chemistry@www.ccl.net Sun, 25 Feb 1996 15:20:04 +1100 From: Jeremy R Greenwood Message-Id: <199602250420.PAA03284@blackburn.med.su.oz.au> Subject: Re: CCL:GABA To: chemistry@www.ccl.net Date: Sun, 25 Feb 1996 15:20:03 +1100 (EST) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit > Perhaps somebody remember some references of recent publications of > calculations on GABA (Gamma amino butiric acid). Semiempirical, ab-initio, > whatever... > I would really appreciate any kind of information !! > > Guillermina Estiu > > estiu@nahuel.biol.unlp.edu.ar Try these: A Study on GABA, Glutamate, and their analogues with the Molecular Orbital Method. M.Tsuda. Mie Medical Journal 1992; 42 (1) 7-19 A study of GABA and its analogues using the molecular orbital method. M.Tsuda et.al. J.Molecular Structure (Theochem), 280 (1993) 261-272 3- and 5-isoxazolol zwitterions: an ab initio molecular orbital study relating to GABA agonism and antagonism. T.Boulanger et.al. J.theor.biol (1987) 127,479-489 Ab initio electronic structure calculations of molecular similarity: a case study of 4-aminobutyric acid and its agonists. J.Cioslowski et al. Croatica Chemica Acta CCACAA 66 (1) 113-121 (1993). If you get others, please summarise! Jeremy Greenwood jeremy@med.su.oz.au