@@ -8,11 +8,11 @@ Loops, represented as :class:`BackboneList` objects, often need to undergo
...
@@ -8,11 +8,11 @@ Loops, represented as :class:`BackboneList` objects, often need to undergo
conformational changes to fit into gaps defined by stem residues.
conformational changes to fit into gaps defined by stem residues.
|project| implements two algorithms performing this task.
|project| implements two algorithms performing this task.
There is cyclic coordinate descent (CCD):
* There is cyclic coordinate descent (CCD) [canutescu2003]_
Adrian A. Canutescu and Roland L. Dunbrack Jr. "Cyclic coordinate descent: A robotics algorithm for protein loop closure." Protein Sci. 12(5):963–972. (2003)
* and kinematic closure (KIC) [mandell2009]_
and kinematic closure (KIC):
Mandell DJ, Coutsias EA and Kortemme T. "Sub-angstrom accuracy in protein loop reconstruction by robotics-inspired conformational sampling." Nat Methods. 6(8):551-2. (2009)
In case of small gaps or small issues in the :class:`BackboneList` you might
In case of small gaps or small issues in the :class:`BackboneList` you might
also consider the :class:`BackboneRelaxer`.
also consider the :class:`BackboneRelaxer`.
...
@@ -204,3 +204,10 @@ can be relaxed by the relaxer.
...
@@ -204,3 +204,10 @@ can be relaxed by the relaxer.
:raises: :class:`RuntimeError` if **bb_list** has not the same
:raises: :class:`RuntimeError` if **bb_list** has not the same
size or sequence as the initial one.
size or sequence as the initial one.
.. [canutescu2003] Canutescu AA and Dunbrack RL Jr. (2003). Cyclic coordinate descent: A robotics algorithm for protein loop closure. Protein Sci. 12(5):963–972.
.. [mandell2009] Mandell DJ, Coutsias EA and Kortemme T (2009). Sub-angstrom accuracy in protein loop reconstruction by robotics-inspired conformational sampling. Nat Methods. 6(8):551-2.
@@ -7,12 +7,8 @@ When calculating the pairwise interaction energy between two rotamers building
...
@@ -7,12 +7,8 @@ When calculating the pairwise interaction energy between two rotamers building
a disulfid bond, one would get an unfavourable energy due to "clashes" between
a disulfid bond, one would get an unfavourable energy due to "clashes" between
the sulfur atoms. It is possible to improve performance in sidechain
the sulfur atoms. It is possible to improve performance in sidechain
reconstruction regarding cysteins when finding and separately handle
reconstruction regarding cysteins when finding and separately handle
disulfid bonds. PROMOD3 implements a simple geometrical description of
disulfid bonds. PROMOD3 implements a simple geometrical description
disulfid bonds described in:
[canutescu2003]_ .
Canutescu AA, Shelenkov AA, Dunbrack RL Jr.
A graph-theory algorithm for rapid protein side-chain prediction.
Protein Sci (2003).
Two methods are implemented to evaluate this disulfid score on either rigid of
Two methods are implemented to evaluate this disulfid score on either rigid of
flexible rotamers. The above paper proposes two rotamers to be in a disulfid
flexible rotamers. The above paper proposes two rotamers to be in a disulfid
...
@@ -41,3 +37,5 @@ bonded state, if the resulting score is below 45.
...
@@ -41,3 +37,5 @@ bonded state, if the resulting score is below 45.
of :class:`FRMRotamer` as input, the minimal score
of :class:`FRMRotamer` as input, the minimal score
between all possible subrotamer combinations gets
between all possible subrotamer combinations gets
returned.
returned.
.. [canutescu2003] Canutescu AA, Shelenkov AA, Dunbrack RL Jr. (2003). A graph-theory algorithm for rapid protein side-chain prediction. Protein Sci (2003).