Subject: Major Software Release from CTC

From: Linda Callahan <[email-masked]>
Date: Thu, 22 Jul 1999 15:07:30 -0400

The Parallel Processing Resource for Biomedical Scientists at the Cornell
Theory Center announces a major release of computer programs for molecular
and protein modeling. The code was developed by the groups of Ron Elber and
Harold Scheraga and is released to the public domain. Although the code is
not copyrighted, we expect you to reference the code to the extent that it
helped you in your work. We further expect that this code will not be used
as a whole or as a part of any commercial software. Contact the authors for
proper references.

This software release includes the following: 

The MOIL modeling package to simulate structure, dynamics, and function of
biological molecules at the atomic level of detail. Note the availability
of a Windows version in the present release. 

The LOOPP program (Linear Optimization Of  Protein Potentials). A program
for potential optimization and alignments. LOOPP aligns sequence to
sequence, sequence to structure, and structure to structure. It further
enables the optimization of potentials and scoring functions for the above
mentioned applications. 

The ECEPPAK package. A set of programs based on the ECEPP/3 force field
used to study the conformational properties of polypeptides and proteins.
Among others, ECEPPAK includes computational tools to carry out global
conformational searches at the all-atom level. 

The ANALYZE package to classify conformations obtained from a global search
into families and compute conformational characteristics such as RMS
deviations and interproton distances. It can also estimate the statistical
weights of the conformations by fitting the theoretically calculated
average NOE intensities and coupling constants to the respective
experimental data. 

For additional information and to download the software, please go to
http://www.tc.cornell.edu/reports/NIH/resource/CompBiologyTools/

The Parallel Processing Resource for Biomedical Scientists at the Cornell
Theory Center receives funding from the National Center for Research
Resources at NIH.