From chemistry-request@www.ccl.net Fri Oct 31 13:55 EST 1997
Date: Fri, 31 Oct 1997 10:03:48 -0800
From: David Case 
To: amber@cgl.ucsf.edu, chemistry@www.ccl.net
Subject: CCL:Announce: Amber 5.0 is available


It gives us great pleasure to announce the release of AMBER 5.0.  This code
is a joint effort of the Kollman group at UCSF, the Case group at The
Scripps Research Institute, David Pearlman at Vertex, the Merz group at
Pennsylvania State University, Tom Darden at NIEHS, and David Ferguson
at the University of Minnesota.

As in the past, this version of AMBER will be jointly supported by Oxford
Molecular (OM) as well as by the various authors.  Oxford Molecular will
offer commercial-level support and update services and the option of
bundling AMBER with their other complementary software.

AMBER 5.0 (1997) represents a significant change from the most recent
previous version, 4.1, which was released in 1995.  Briefly, the major
differences include:

(1) an updated and parallelized implementation of the particle-mesh Ewald
routine, and its incorporation into the free energy module;

(2) "locally-enhanced sampling" (LES) code that allows parts of the system
to be present as multiple copies;

(3) an alternate version of Sander (ROAR) that includes the ability to
define part of the system as a quantum-mechanical section (QM/MM), and
includes alternate integrators;

(4) PROFEC (pictorial representation of free energy changes), a set of tools
for carrying out and displaying extrapolative free energy changes;

(5) new and parallelized methods for NMR refinement; incorporation of penalites
based on pseudocontact shifts.

(6) updates to the functionality and stability of LEaP.

If you are interested in obtaining a copy of AMBER 5.0, please contact
Oxford Molecular at one of the following sites:

         USA:
                   Toll Free:  1-800-876-9994
                   phone (408) 879-6300   fax (408) 879-6302
                   e-mail: products@oxmol.com


         UK:       phone  +44 1865 784600 fax +44 1865 784601
                   e-mail:  products@oxmol.co.uk

Thank you for your interest and continued support.


=========================================


From owner-chemweb@ic.ac.uk Tue Nov 25 06:21 EST 1997
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Date: Tue, 25 Nov 1997 11:17:14 -0500
To: Editor - Scitech Journal 
From: Andrew Lloyd 
Subject: Oxford Molecular Releases AMBER 5.0
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Reply-To: Andrew Lloyd 
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Oxford Molecular Releases AMBER=81 5.0

							Photograph available


Oxford, 25 November 1997 - Oxford Molecular Group, PLC (London Stock
Exchange: OMG) announces the release of AMBER 5.0, a program for simulating
peptide, protein and DNA structures and their interactions. AMBER,
installed at more than 300 sites worldwide, is a highly respected set of
simulation tools used by many major pharmaceutical companies as part of
their drug discovery process.

Oxford Molecular, in addition to investing money in AMBER development, has
an exclusive co-distribution agreement with the University of California
San Francisco (UCSF) and provides professional distribution, maintenance
and installation support.

AMBER 5.0 includes many significant enhancements that expand the range of
problems that can be addressed. In addition, many functions have been
parallelized to speed up the calculation process.

Among the new capabilities of AMBER 5.0 are:

PROFEC (pictorial representation of free energy changes) can play a role in
the optimization of lead compounds in drug design, by rapidly screening the
free energy effects of modifying chemical groups to look for improved
binding.

The realism of simulations of solvated DNA and protein/DNA are improved in
the new parallelized implementation of the particle-mesh Ewald routine. For
the first time, stable simulations can be carried out without artificial
constraints.

Enzyme reaction mechanisms, which involve bond-breaking processes, and
unusual cofactors or metals, can now be addressed by incorporating a
quantum mechanical description of an active site.

Other enhancements include new parallelized methods for determining protein
and nucleic acid structures from NMR data; these methods apply to
paramagnetic metallo-enzymes as well as diamagnetic systems. The use of
locally enhanced sampling in dynamics simulations can determine global
energy minima of solvated systems in a viable fashion.

AMBER 5.0 was produced through collaborative work among leading scientists.
The team responsible for the development includes the Kollman Group at
UCSF, the Case Group at The Scripps Research Institute, David Pearlman at
Vertex, the Merz Group at Pennsylvania State University, Tom Darden at
NIEHS and David Ferguson at the University of Minnesota. Professor Kollman
of UCSF is a member of Oxford Molecular's Senior Scientific Advisory Board.

- ends -


For further information please contact:
UK						US
Tony Marchington, D.Phil.			Suzanne Mattingly, Ph.D.
Chief  Executive Officer or			Vice President, Global
Marketing
Professor David Jackson				Oxford Molecular Group, Inc.
Chief Operating Officer				Tel: +1 408 879 6300
Oxford Molecular Group, PLC
Tel: +44 1865 784600

Andrew Lloyd
Andrew Lloyd & Associates Ltd
Tel: +44 1273 675100

Notes to Editors
About Oxford Molecular
Oxford Molecular is a worldwide provider of solutions for discovery
research to chemical, pharmaceutical and biotechnology companies and
universities. Using the company's wide range of computer-aided molecular
design (CAMD) software, advanced bioinformatics tools, cheminformatics
solutions and collaborative research services, researchers can reduce both
cost and time, expediting discovery across multiple disciplines.
Oxford Molecular has strategic alliances with Glaxo Wellcome, Yamanouchi
Pharmaceutical Co., Silicon Graphics, Inc. and Digital Equipment
Corporation, among others. It is the largest supplier of CAMD software in
Japan through its distributor Sony/Tektronix. In addition, Teijin Systems
Technology, Ltd., distributes Oxford Molecular's bioinformatics products
and Fujitsu distributes its RS3 Discovery software for the management of
research information. Oxford Molecular has headquarters in Oxford, England
and operations in Erlangen (Germany). US offices are in: Campbell,
California; Beaverton, Oregon; Rochester, New York; Towson, Maryland; South
San Francisco, California; and Madison, Wisconsin.

For product information, please call:
US, toll-free: 1-800-876-9994; UK: +44 1865 784600
Web site addresses: http://www.oxmol.com  :  http://www.oxmol.co.uk




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