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.