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36l. UNICEPP:United Atom Conformational Energy
Program for Peptides
by M. Jean Browman, Antony W. Burgess, Lawrence G.
Dunfield, and Shirley M. Rumsey. Write-up by Gerard F.
Endres. Submitted by Harold A. Scheraga, Cornell
University, Ithaca, New York 14850
UNICEPP is the implementation of an empirical potential
energy algorithm for the conformational analysis of
polypeptides (L. Dunfield, A. W. Burgess, and H. A.
Scheraga, J. Phys. Chem., Submitted, Oct. 1977). It is
a modified version of program ECEPP (QCPE 286), which
utilizes previously described empirical potential
energy functions, energy parameters, and geometric
parameters [F. A. Momany, R. F. McGuire, A. W. Burgess,
and H. A. Scheraga, J. Phys. Chem., 79, 2361 (1975)].
UNICEPP saves computer time through the "united atom"
approximation, in which CH3, CH2, aliphatic CH and
aromatic CH groups are treated as single "atoms" in the
computation of interatomic interaction energies. Since
this approximation in itself does not represent
accurately the 1-4 and true 1-5 interactions involving
non-polar hydrogen atoms, these are included in bond
torsional
functions in which nonpolar hydrogens are treated
explicitly. The 1-4 interactions are approximated by a
one-dimensional Fourier series for each bond about
which rotation takes place, and 1-5 interactions by a
two-dimensional Fourier series for each coupled pair of
such bonds.
FORTRAN IV (IBM 370)
Lines of Code: 10,037
Recommended Citation: M. J. Browman et al., QCPE 11,
361 (1978).
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