From boyd@chem.iupui.edu Sun May 19 15:54:02 1996 Received: from indyvax.iupui.edu for boyd@chem.iupui.edu by www.ccl.net (8.7.1/950822.1) id PAA08082; Sun, 19 May 1996 15:02:46 -0400 (EDT) Received: from macgw.chem.iupui.edu by INDYVAX.IUPUI.EDU (PMDF V5.0-5 #5862) id <01I4W529EPUO001ROP@INDYVAX.IUPUI.EDU> for chemistry@www.ccl.net; Sun, 19 May 1996 14:02:43 -0500 Date: Sun, 19 May 1996 13:56:44 -0500 From: Boyd Subject: dynamic duo To: OSC CCL Message-id: X-Mailer: Mail*Link SMTP-MS 3.0.2 Content-transfer-encoding: 7BIT Dear colleagues, VCH Publishers of New York City has been publishing "Reviews in Computational Chemistry" since 1990. The sister company, VCH Publishers of Germany, publishes Angewandte Chemie. VCH looked like such a good company that John Wiley and Sons of New York has decided to acquire it. Now the premier journal in the field, Journal of Computational Chemistry, and the premier book series in the field will be in the same corporate family. Volume 8 of the book series just rolled off the presses and focuses on computational quantum chemistry. The tutorials and reviews treat fullerenes, pseudopotentials (ECPs), transition metals, relativistic effects, and NMR shielding constants. We hope you check it out. Additional exciting volumes are in press. Sincerely, Donald B. Boyd, Ph.D. Research Professor of Chemistry Editor, REVIEWS IN COMPUTATIONAL CHEMISTRY Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. Telephone 317-274-6891 Facsimile 317-274-4701 Internet boyd@chem.iupui.edu REVIEWS IN COMPUTATIONAL CHEMISTRY Home Page on the World Wide Web URL http://chem.iupui.edu/~boyd/rcc.html From owner-chemistry@ccl.net Sun May 19 23:54:05 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id XAA09874; Sun, 19 May 1996 23:05:55 -0400 (EDT) Received: from pchindigo2.IPC.PKU.EDU.CN for zhy@pchindigo2.IPC.PKU.EDU.CN by bedrock.ccl.net (8.7.1/950822.1) id XAA26059; Sun, 19 May 1996 23:04:15 -0400 (EDT) Received: by pchindigo2.IPC.PKU.EDU.CN (940816.SGI.8.6.9/911001.SGI) id LAA05076; Sat, 20 Apr 1996 11:03:14 -0700 Date: Sat, 20 Apr 1996 11:03:13 -0700 (PDT) From: Zhang Hongyu To: COMP_CHEM_LIST Subject: Beta-sheet without twist Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'ers, I'd like to ask for help on constructing two chains (or more) protein Beta-sheet without twist. Some softwares can build Beta-chain or beta-sheet with a fixed twist, but it's a pity that I haven't find any one suitable for my demand stated above. As I know, MSI/Quanta has a model to build a series of Beta-chain without twist, but it has not the funtion of the next step to form a standard sheet, which need to establish standard inter-chian Hydrogen-bond geometry. I've tried Distance-geometry method based on the Hydrogen-bond gemoetry stated in the reference of Chou (1981, J.Mol.Biol.), i.e., H-O distance: 2.0 anstrom, N-O distance: 4.2 anstrom. It cannot provide very correct solutions, most of the results seemed to deviate much from a sheet. Therefore, I would like to know the availability of some other methods to make precise models, and, whether some other precise hydrogen-bond gemoetry constraint shoud be adopted in Distance-geometry. Any software or algorithm is warmly welcome. Thanks in advance ! Hongyu Zhang ---------------------------------------------------------------------- Henry Hongyu Zhang, Ph.D. student | email: zhy@ipc.pku.edu.cn Molecular Design Laboratory | zhy@pschnetware.pku.edu.cn Institute of Physical Chemistry | Tel: 8610-62751490 Peking University | Fax: 8610-62751725 Peking 100871 , China | URL: http://www.ipc.pku.edu.cn/moldes/ | zhy/hom.htm ---------------------------------------------------------------------