Coarse-grained Monte Carlo

De Mori, G.M.S., Colombo, G., Micheletti, C. Study of the villin headpiece folding dynamics by combining coarse-grained Monte Carlo evolution and all-atom molecular dynamics. Protein. Struct. Funct. Genet. 2005, 58, 459-71. 

West B, Schmid F (2010) Fluctuations and elastic properties of lipid membranes in the fluid and gel state a coarse-grained Monte Carlo study. Soft Matter 6 1275-1280... 

FIG. 5 Time rescaling factor xmcAT) for the coarse-grained Monte Carlo model for polyethylene plotted vs. temperature. The constant To in Eq. (10) was fixed by fitting the self-diffusion constant Dp for C100H202 to experiment at r= 450K. From Tries et al. [9]. 

Collins, S., Stamatakis, M. Vlachos, D Adaptive coarse-grained Monte Carlo simulation of reaction and diffusion dynamics in heterogeneous plasma membranes. BMC Bioinformatics 11 (2010), pp. 218-218. 

Miscibility is related to interface tensions, and such interfacial processes could only recently be simulated quantitatively with chemical details. Classical MD simulation, in combination with coarse-grained Monte Carlo approaches to generate... 

An often-used coarse-grained Monte Carlo model is the bond-fluctuation model.In contrast to most other coarse-grained models, it lacks a fixed or quasi-fixed bond length. Instead, connected monomers can occupy all side and corner sites of an fee lattice if the monomer to which they are connected is in the center of the face-centered cube as shown in Figure 8. In this model, as in others, the solvent is typically ignored such that monomers are either occupying a site or the site is deemed to be empty. 

Monte Carlo simulations, which include fluctuations, then yields Simulations of a coarse-grained polymer blend by Wemer et al find = 1 [49] in the strong segregation limit, in rather good... 

By virtue of their simple stnicture, some properties of continuum models can be solved analytically in a mean field approxunation. The phase behaviour interfacial properties and the wetting properties have been explored. The effect of fluctuations is hrvestigated in Monte Carlo simulations as well as non-equilibrium phenomena (e.g., phase separation kinetics). Extensions of this one-order-parameter model are described in the review by Gompper and Schick [76]. A very interesting feature of tiiese models is that effective quantities of the interface—like the interfacial tension and the bending moduli—can be expressed as a fiinctional of the order parameter profiles across an interface [78]. These quantities can then be used as input for an even more coarse-grained description. 

The bond fluctuation model (BFM) [51] has proved to be a very efficient computational method for Monte Carlo simulations of linear polymers during the last decade. This is a coarse-grained model of polymer chains, in which an effective monomer consists of an elementary cube whose eight sites on a hypothetical cubic lattice are blocked for further occupation (see... 

R. B. Pandey, A. Milchev, K. Binder. Semidilute and concentrated polymer solutions near attractive walls Dynamic Monte Carlo simulation of density and pressure profiles of a coarse-grained model. Macromolecules 50 1194-1204, 1997. 

Mapping Atomistically Detailed Models of Flexible Polymer Chains in Melts to Coarse-Grained Lattice Descriptions Monte Carlo Simulation of the Bond Fluctuation Model... 

Polymers to Proteins, NIC Symposium Series, Jiilich, Germany, 2004, pp. 83—140. Monte Carlo Simulation of Polymers Coarse-Grained Models. 

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