Structural Biology/Bioinformatics, University of Bayreuth, Universitätsstr. 30, BGI, Bayreuth 95447, Germany.
J Comput Chem. 2012 Mar 30;33(8):887-900. doi: 10.1002/jcc.22919. Epub 2012 Jan 25.
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.
广义蒙特卡罗滴定（GMCT）是一套功能强大的计算机程序，可高效模拟复杂的大分子受体系统，例如蛋白质。该系统的计算模型基于受体的微态描述和其周围环境的化学势平均描述。受体可以进行详细建模，包括构象灵活性和具有多种不同形式的多个结合位点，这些结合位点可以结合不同的配体类型。可以对包括电化学势梯度在内的膜嵌入式系统进行建模。可以使用各种不同的蒙特卡罗（MC）模拟方法研究受体的整体性质和各个位点的性质。包括 Metropolis MC、Wang-Landau MC 和高效自由能计算方法。GMCT 根据 GNU Affero 通用公共许可证的条款在 www.bisb.uni-bayreuth.de 上作为免费开源软件发布。
