Conformational calculations for peptides
gregory at gpc.ibc.wustl.edu
Fri Dec 6 08:24:04 EST 1996
One of the best approaches to conformational computations
of peptides includes combination of a build-up protocol and the ECEPP
force field (see Nikiforovich GV (1994) Int.J.Pept.Prot.Res.vol.44,pp.
513-531). For many years, we have developed a technology of calculations
using this approach. The main advantages are that the user can handle
a bunch of different conformers simultaneously ensuring rather
comprehensive yet not random sampling of the conformational space.
This technology is implemented in various pieces of software,
allowing to select general strategy of build-up protocol in terms
of sequences considered (i.e., start from VYVH to VYVHPF to RVYVHPF
to DRVYVHPF - angiotensin II) and to push the button starting
calculations. The results are the sets of low-energy backbone
conformers with optimized spatial arrangements of side chains.
We are considering possibility to assemble these various pieces
into a single automatic program running under various computer systems,
and to make it accessible to others. Now the question: would anybody be
interested in such program? We do not want to waste our time and money
on the "non-marketable" project.
Thank you in advance for your response. Please e-mail it
directly to my e-mail address. Your response will really help us.
Gregory V. Nikiforovich
Research Professor Phone (314) 362-1566
Center for Molecular Design FAX (314) 362-0234
Washington University E-mail address:
Institute for Biomedical Computing gregory at ibc.wustl.edu
Box 8036, 700 South Euclid Ave.
St. Louis, MO 63110
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