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GMCT : A Monte Carlo simulation package for macromolecular receptors

✍ Scribed by R. Thomas Ullmann; G. Matthias Ullmann

Book ID
102878096
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
693 KB
Volume
33
Category
Article
ISSN
0192-8651

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✦ Synopsis

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. Β© 2012 Wiley Periodicals, Inc.

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