Rosetta
Classes | Namespaces | Typedefs | Functions | Variables
heme_binding.cc File Reference

Application to redesign an enzyme to bind an alternative ligand. More...

#include <protocols/moves/Mover.hh>
#include <protocols/backrub/BackrubMover.hh>
#include <protocols/simple_moves/PackRotamersMover.hh>
#include <protocols/moves/MonteCarlo.hh>
#include <protocols/jd2/JobDistributor.hh>
#include <core/id/AtomID.hh>
#include <core/pose/Pose.hh>
#include <core/conformation/Residue.hh>
#include <core/conformation/PointGraph.hh>
#include <core/conformation/find_neighbors.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoreFunctionFactory.hh>
#include <core/scoring/constraints/DihedralConstraint.hh>
#include <core/scoring/constraints/AtomPairConstraint.hh>
#include <core/scoring/constraints/AmbiguousConstraint.hh>
#include <core/scoring/constraints/MultiConstraint.hh>
#include <core/scoring/constraints/BoundConstraint.hh>
#include <core/scoring/func/CircularHarmonicFunc.hh>
#include <core/optimization/MinimizerOptions.hh>
#include <core/optimization/AtomTreeMinimizer.hh>
#include <core/kinematics/MoveMap.hh>
#include <core/pack/task/TaskFactory.hh>
#include <core/pack/task/ResfileReader.hh>
#include <core/pack/task/operation/TaskOperations.hh>
#include <core/types.hh>
#include <utility/vector1.hh>
#include <utility/io/izstream.hh>
#include <utility/excn/Exceptions.hh>
#include <numeric/conversions.hh>
#include <numeric/random/random.hh>
#include <devel/init.hh>
#include <basic/Tracer.hh>
#include <basic/options/option.hh>
#include <basic/database/open.hh>

Classes

class  HemeBindingMover
 

Namespaces

 local
 

Typedefs

typedef utility::pointer::shared_ptr< HemeBindingMoverHemeBindingMoverOP
 
typedef utility::pointer::shared_ptr< HemeBindingMover const > HemeBindingMoverCOP
 

Functions

int main (int argc, char *argv[])
 

Variables

static basic::Tracer TR ("apps.pilot.guffysl.heme_binding")
 
basic::options::IntegerOptionKey const local::num_iterations ("num_iterations")
 
basic::options::RealOptionKey const local::prob_br_move ("prob_br_move")
 
basic::options::BooleanOptionKey const local::add_ligand_constraints ("add_ligand_constraints")
 
basic::options::StringVectorOptionKey const local::ligand_cst_atoms ("ligand_cst_atoms")
 
basic::options::RealOptionKey const local::dist_cst_weight ("dist_cst_weight")
 
basic::options::RealOptionKey const local::dihedral_cst_weight ("dihedral_cst_weight")
 
basic::options::RealOptionKey const local::mc_temperature ("mc_temperature")
 

Detailed Description

Application to redesign an enzyme to bind an alternative ligand.

Mover to replace heme alternative ligand with heme of the appropriate variant and rescore the pose.

Author
Sharon Guffy

Typedef Documentation

◆ HemeBindingMoverCOP

typedef utility::pointer::shared_ptr< HemeBindingMover const > HemeBindingMoverCOP

◆ HemeBindingMoverOP

typedef utility::pointer::shared_ptr< HemeBindingMover > HemeBindingMoverOP

Function Documentation

◆ main()

int main ( int  argc,
char *  argv[] 
)

Variable Documentation

◆ TR

basic::Tracer TR("apps.pilot.guffysl.heme_binding") ( "apps.pilot.guffysl.heme_binding"  )
static