From kahn@prancer.biochem.missouri.edu Mon Dec 23 18:11:35 1996 Received: from mail.missouri.edu for kahn@prancer.biochem.missouri.edu by www.ccl.net (8.8.3/950822.1) id RAA25172; Mon, 23 Dec 1996 17:15:57 -0500 (EST) Received: from prancer.biochem.missouri.edu (prancer.biochem.missouri.edu [128.206.49.23]) by mail.missouri.edu (8.7.3/8.7.3) with SMTP id QAA61176 for <@mail.missouri.edu:chemistry@www.ccl.net>; Mon, 23 Dec 1996 16:15:57 -0600 Received: by prancer.biochem.missouri.edu (931110.SGI/920502.SGI.AUTO) for @mail.missouri.edu:chemistry@www.ccl.net id AA27334; Mon, 23 Dec 96 16:09:42 -0600 From: "Kalju Kahn" Message-Id: <9612231609.ZM27332@prancer.biochem.missouri.edu> Date: Mon, 23 Dec 1996 16:09:38 -0600 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@www.ccl.net Subject: CD spectrum in UV/VIS region: question Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Dear Netters, Could anyone suggest a program or method to calculate a CD spectrum in UV/VIS region for an organic compound (heterocyclic) with single chiral center. I have the experimental CD spectrum and my puropse of calculations is to assign the absolute (R or S) configuration to this compound. I also have an educated guess what is the structure for this compound (except stereochemistry at chiral carbon). So I am looking for program that takes the coordinates of the compound (and maybe a wavefunction) as input and calculates the position of positive and negative CD bands. Thank you in advance for any help. Merry Christmas! Kalju Kahn Graduate Student ------------------------------------------------------------------------ Kalju Kahn e-mail: kahn@prancer.biochem.missouri.edu Dept. of Biochemistry phone: (573)882-1359 Univ. of Missouri-Columbia fax: (573)884-4812 From hinsen@lmspc1.ibs.fr Mon Dec 23 18:38:02 1996 Received: from ibs.ibs.fr for hinsen@lmspc1.ibs.fr by www.ccl.net (8.8.3/950822.1) id RAA25253; Mon, 23 Dec 1996 17:39:47 -0500 (EST) Received: from lmspc1.ibs.fr (hinsen@lmspc1.ibs.fr [192.134.36.141]) by ibs.ibs.fr (8.6.12/8.6.12) with ESMTP id XAA24386; Mon, 23 Dec 1996 23:40:56 +0100 Received: (from hinsen@localhost) by lmspc1.ibs.fr (8.8.4/8.8.4) id XAA12060; Mon, 23 Dec 1996 23:38:38 +0100 Date: Mon, 23 Dec 1996 23:38:38 +0100 Message-Id: <199612232238.XAA12060@lmspc1.ibs.fr> From: Konrad Hinsen To: h.rzepa@ic.ac.uk CC: chemistry@www.ccl.net In-reply-to: (h.rzepa@ic.ac.uk) Subject: Re: CCL:James Stewart's article > Now, I sense that the chemistry sector has the opportunity to > move into stage 3 of this evolutionary process, which could be > summed up by the description "chemistry objects". Whilst > object oriented chemistry programming has been seen in > many incarnations, the most recent advent of technologies such > as Java and most importantly CORBA (common object > request brokering architectures) and its Internet implementation > suggests that this time it should succeed. CORBA provides the technical basis that would *allow* a useful object-based programming approach on a large scale, but it doesn't mean that it has to happen. Some interface standards will also be necessary, and I don't see who would be able to define them and influential enough to make them accepted. And then there is the problem that at least among research scientists (who do provide a lot of important computer code), object-oriented programming is still largely unknown. > SAME objects! For example, there are about 15-20 molecule > rendering "applets" written in Java, and yet there is no > common object architecture between them at present. Exactly. And then Java is unsuitable for many problems in chemistry (as is any other single language), so we need more than simply Java conventions. > Which brings me to what role a "QCPE" might have in > this new era. It might have to be a more pro-active one, > in maintaining the chemical object namespace to go > with CORBA (think of CORBA as an object equivalent I must confess knowing next to nothing about QCPE (i.e. who backs it and how it is organized), but of course it would be nice if it could fulfill that role. -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@ibs.ibs.fr Laboratoire de Dynamique Moleculaire | Tel.: +33-4.76.88.99.28 Institut de Biologie Structurale | Fax: +33-4.76.88.54.94 41, av. des Martyrs | Deutsch/Esperanto/English/ 38027 Grenoble Cedex 1, France | Nederlands/Francais -------------------------------------------------------------------------------