Rosetta
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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< HemeBindingMover > | HemeBindingMoverOP |
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") |
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.
typedef utility::pointer::shared_ptr< HemeBindingMover const > HemeBindingMoverCOP |
typedef utility::pointer::shared_ptr< HemeBindingMover > HemeBindingMoverOP |
int main | ( | int | argc, |
char * | argv[] | ||
) |
References utility::options::OptionCollection::add(), local::add_ligand_constraints, argv, utility::options::ScalarOption_T_< K, T >::def(), local::dihedral_cst_weight, local::dist_cst_weight, test.T009_Exceptions::e, basic::init(), local::ligand_cst_atoms, local::mc_temperature, local::num_iterations, basic::options::option, local::prob_br_move, and TR.
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