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Commit ee79c00c authored by Studer Gabriel's avatar Studer Gabriel
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make citing consistent

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...@@ -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.
\ No newline at end of file
...@@ -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).
...@@ -7,15 +7,10 @@ ...@@ -7,15 +7,10 @@
.. currentmodule:: promod3.sidechain .. currentmodule:: promod3.sidechain
Tools and algorithms to model sidechains given backbone coordinates. Tools and algorithms to model sidechains given backbone coordinates.
The full module is heavily based on SCWRL4: The full module is heavily based on SCWRL4 [krivov2009]_ .
The according paper describes the modelling of sidechains using two different
G. G. Krivov, M. V. Shapovalov, and R. L. Dunbrack, Jr. rotamer models. A rigid model, as well as a flexible model. Both models are
Improved prediction of protein side-chain conformations with SCWRL4. implemented in PROMOD3 and can be applied in flexible ways.
Proteins (2009).
The paper describes the modelling of sidechains using two different rotamer
models. A rigid model, as well as a flexible model. Both models are implemented
in PROMOD3 and can be applied in flexible ways.
Reconstruct Function Reconstruct Function
-------------------------------------------------------------------------------- --------------------------------------------------------------------------------
...@@ -190,3 +185,5 @@ Contents: ...@@ -190,3 +185,5 @@ Contents:
Graph <graph> Graph <graph>
The Settings - Control Things... <sidechain_settings> The Settings - Control Things... <sidechain_settings>
Disulfid Bond Evaluation <disulfid> Disulfid Bond Evaluation <disulfid>
.. [krivov2009] Krivov GG, Shapovalov MV and Dunbrack RL Jr. (2009). Improved prediction of protein side-chain conformations with SCWRL4. Proteins.
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