title: GMCT : a Monte Carlo simulation package for macromolecular receptors.
abstract: Generalized Monte Carlo titration (GMCT) is a versatile suite of computer programs for the efficient simulation of complex macromolecular receptor systems as for example proteins. The computational model of the system is based on a microstate description of the receptor and an average description of its surroundings in terms of chemical potentials. The receptor can be modeled in great detail including conformational flexibility and many binding sites with multiple different forms that can bind different ligand types. Membrane embedded systems can be modeled including electrochemical potential gradients. Overall properties of the receptor as well as properties of individual sites can be studied with a variety of different Monte Carlo (MC) simulation methods. Metropolis MC, Wang-Landau MC and efficient free energy calculation methods are included. GMCT is distributed as free open source software at www.bisb.uni-bayreuth.de under the terms of the GNU Affero General Public License.
authors.affiliation: Structural Biology/Bioinformatics, University of Bayreuth, Universitätsstr. 30, BGI, Bayreuth 95447, Germany. thomas.ullmann@uni-bayreuth.de
authors.forename: R Thomas
authors.initials: RT
authors.lastname: Ullmann
authors.forename: G Matthias
authors.initials: GM
authors.lastname: Ullmann
mesh_terms: D001400:Azurin / Q000737:chemistry*; D001426:Bacterial Proteins / Q000737:chemistry*; D001665:Binding Sites; D003198:Computer Simulation; D008024:Ligands; D008958:Models, Molecular; D009010:Monte Carlo Method; D004369:Pentetic Acid / Q000737:chemistry; D011550:Pseudomonas aeruginosa / Q000737:chemistry*; D012984:Software; D013816:Thermodynamics
chemical_list: D001426:Bacterial Proteins; D008024:Ligands; D001400:Azurin; D004369:Pentetic Acid