-
corresponding conformations of the
molecule are
called rotational isomers or
rotamers. Thus, for example, in an
ethane molecule H 3 C − CH 3 {\displaystyle {\ce...
- backbone-dependent
rotamer library provides the frequencies, mean
dihedral angles, and
standard deviations of the
discrete conformations (known as
rotamers) of the...
- the dead-end
elimination algorithm does not
prune any more
rotamers, then
either rotamers have to be
merged or
another search algorithm must be used to...
- time
scale for
interconversion is long
enough for
isolation of
individual rotamers (usually
arbitrarily defined as a half-life of
interconversion of 1000...
-
known as "
rotamers." The
methods attempt to
identify the set of
rotamers that
minimize the model's
overall energy.
These methods use
rotamer libraries...
- a
uniform probability distribution over the
rotamers—that is, if
there are p {\displaystyle p}
rotamers at the k t h {\displaystyle kth}
position in...
-
behind the
gauche effect in difluoroethane. The
molecular geometry of both
rotamers can be
obtained experimentally by high-resolution
infrared spectroscopy...
- DEE
description included criteria for the
elimination of
single rotamers and of
rotamer pairs,
although this can be expanded. In the
following discussion...
- of
isomerism is also
referred to as conformers,
rotational isomers, and
rotamers.
Conformational isomerism is
produced by
rotation about the
Single bond...
- val, thr, etc.)
likely to have
wrong rotamers. 2.0 - 2.5 As 2.5 - 3.0, but
number of
sidechains in
wrong rotamer is
considerably less. Many
small errors...
