Computational Chemistry on PCs



 Answering to the request of G. Ravishanker
 from 09/24/92
 There is a paper called
 Computational Chemistry on a PC
 by G. Naray-Szabo et.al
 Int.J.Quantum Chem. XXXVIII 163-171
 that deals with SOME of this stuff.
 G.N-S has a program called PCMODEL[TM]
 - you'll find his address in his paper.
 Then, there is ALCHEMYII and ALCHEMYIII
 from Tripos Associates, StL.
 There is a molecular graphics program
 called HAMOG (HAlle MOlecular Graphics) that
 originates from the former DDR. It runs with
 10000 atoms and does MEP calculations (no
 molecular mechanics, though). I lost track
 of the address of the company, but I guess
 I would be able to find it in 2 weeks or so,
 if you are REALLY interested. Graphics are
 good, MEP are based on electronegativities.
 A program that does real modelling on a PC
 is COSMIC (2.0) - which is developed by J.G.
 Vinter (see Morley et.al,
 J. Comput.-Aided Mol. Design 5:475-504
 for the latest version). This runs on ATs
 with 386/387 OR 486 & 4 megs of RAM, and is
 supported by Nothingam U., & Salford U. (last
 one for the FTN77 Fortran compiler). It performs
 rigid docking, torsional minimisations (from 5
 degrees up), CNDO/2, docking with H+, HO-,
 and a hydrophobic probe (gets minima/maps),
 interface with CCDC, entropy (like Williams,
 JACS 113:7020-7030), and usual molecular
 mechanics stuff. Charges with CHARGE3
 Abraham et.al J. Comput.-Aided Mol. Design
 6:273-286, good combination of Hinze-Jaffe
 stuff & iterative Huckel. As far as I know,
 no papers are published on COSMIC for PC.
 Then there is Oxford Molecular Design,
 which took Chem-X to the PC.
 For these proprietary products, better
 ask the owners for more details.
 P.S. I no not too much of the Mac,
 but COSMIC on the Mac is called NEMESIS.
 This is all that I have been in contact with.
 I worked with ALCHEMYII, COSMIC 1.02 & 2 and
 I've seen the Demo of HAMOG back in Romania
 (where I come from) - and I was particularly
 interested in the problem. I know that a
 compilation of software incl. PCs is given
 by Donald Boyd at the end of
 Reviews in Computational Chemistry II
 VCH New York 1991
 - which does NOT mention COSMIC.
 For other details, contact me at
 ____________________________________________
 Tudor Ionel Oprea
 Washington University Center for Molecular Design
 Lopata Hall, Box 1099, One Brookings Drive
 St.Louis MO 63130
 Tel:(1-314) 935 4672   Fax:(1-314) 935 4979
 Email: tudor(-(at)-)wucmd.wustl.edu
 ____________________________________________
 Bye, T.