Conformational calculations for peptides

Gregory Nikiforovich gregory at gpc.ibc.wustl.edu
Fri Dec 6 08:24:04 EST 1996



 Dear all:

	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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