Symmetrization of the AMBER and CHARMM force fields.
The AMBER and CHARMM force fields are analyzed from the viewpoint of the permutational symmetry of the potential for feasible exchanges of identical atoms and chemical groups in amino and nucleic acids. In each case, we propose schemes for symmetrizing the potentials, which greatly facilitate the bookkeeping associated with constructing kinetic transition networks via geometry optimization.
Małolepsza
Edyta
E
University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
Strodel
Birgit
B
Khalili
Mey
M
Trygubenko
Semen
S
Fejer
Szilard N
SN
Wales
David J
DJ