LEE Y U,JANG S S,JO W H.Off-lattice Monte Carlo Simulation of Hyperbranched Polymer,1Polycondensation of AB2 Type Monomers [J].Macromol Theory Simul,2000,9(4):188-195.Lee Y U, Jang S S, Jo W H. Off-lattice Monte Carlo simulation of hyperbranched polymers, 1 Polycondensation of AB...
A Monte Carlo method for dynamics simulation of all-atom protein models is introduced to reach long times not accessible to conventional molecular dynamics. The considered degrees of freedom are the dihedrals at C α atoms. Two Monte Carlo moves are used: single rotations about torsion axes, and...
A combination of dynamic Monte Carlo simulation techniques with a hydropathy scale method for the prediction of the location of transmembrane fragments in membrane proteins is described. The new hydropathy scale proposed here is based on experimental data for the interactions of tripeptides with phosphol...
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A Monte Carlo simulation of the micellar phase of an amphiphile and solvent mixture Results are presented from Monte Carlo simulations of a three-dimensional lattice model of a binary mixture of solvent and amphiphile chains in which free self-assembly of the chains is allowed. The use of a la...
This is currently possible using a hybrid DFT/Monte Carlo or DFT/molecular dynamics technique to perform proper thermal sampling, but this is extremely computationally intensive. Despite the lack of water in the supercell, the model parameters derived here seem quite reasonable, as justified by ...
Monte Carlo simulations on a class of lattice models are used to probe the thermodynamics and kinetics of protein folding. We find two transition temperatu... C J,Camacho,Thirumalai - 《Proceedings of the National Academy of Sciences of the United States of America》 被引量: 574发表: 1993年...
This was done by direct Monte Carlo estimates of chain configurations supplemented by extrapolation of physicochemical parameters to infinitely long walks. In addition, the effects of a local chain rigidity parameter on the chain attrition phenomena, mean-square end-to-end distance and radiu...
Off-Lattice Monte Carlo simulation of heat transfer through carbon nanotube multiphase systems taking into account thermal boundary resistances. Numerical Heat Transfer A: Appl 2014;65(11):1023-43.Gong, F.; Papavassiliou, D.V.; Duong, H.M. Off-lattice monte carlo simulation of heat transfer ...
Off-lattice Monte Carlo methods for coarse-grained models of polymeric materials and selected applications[J] . Kurt Binder,Andrey Milchev.Journal of Computer-Aided Materials Design . 2002 (1)Kurt Binder,Andrey Milchev.  Off-lattice Monte Carlo methods for coarse-grained models of polymeric ...