callahan@cs.jhu.edu (Paul Callahan) (05/14/91)
Can anyone out there tell me where to obtain ECEPP (Empirical Conformation Energy Program for Peptides)? I've been looking into some of the computational problems associated with protein energy minimization techniques (to determine folding), and I would like to have an energy evaluation program to experiment with. This program is based on the work of Momany, McGuire, Burgess, and Scheraga (J. Phys Chem, v.79, no.22 1975, p. 2361) and has been updated at least once since then. I have a copy of the original article, and I could possibly duplicate the code if I chased down enough tables of parameters, but I would prefer something that is in standard use. If the code is available in C, so much the better, but Fortran is acceptable. I'm interested in other programs to estimate conformation energy as well, but this is the only one I've seen referenced by name. Please respond by e-mail unless you feel your response is of general interest. Thanks, Paul Callahan callahan@cs.jhu.edu
troyer@pom.mmwb.ucsf.edu (John M. Troyer) (05/14/91)
callahan@cs.jhu.edu (Paul Callahan) writes: >I'm interested in other programs to estimate conformation energy as well, My usual recommendation (two times in one day!) for an overview of what's out there and how to use it. Covers graphics, structure building, molecular mechanics, molecular dynamics, quantum mechanics, etc. Gives addresses. Cohen, Blaney, Humblet, Gund, and Barry "Molecular Modeling Software and Methods for Medicinal Chemistry" J. Med. Chem. (1990) 33(3):883-894. This article actually does not discuss ECEPP, which is available from QCPE (Quantum Chemistry Program Exchange), run by Indiana University. QCPE programs are available for a nominal fee. They can be reached at: QCPE Creative Arts Building 181 Indiana University Bloomington, Indiana 47405 phone: +1 812 855 4784 john troyer@cgl.ucsf.edu troyer@ucsfcgl.bitnet ..!ucbvax!ucsfcgl!troyer Department of Pharmaceutical Chemistry University of California San Francisco, CA 94143-0446
bbesler@vela.acs.oakland.edu (Brent H. Besler) (05/14/91)
Dr. Merz's research group at Penn State makes use of ECEPP. I believe it is wired directly into the Fortran code of Sheraga's dyanamics/minimization code. You will probably have to ask Dr. Sheraga for his code directly.