Monte coarse-grained

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. 

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. 

Many algorithms in computational chemistry either are parallel at a very coarse grain (e.g., Monte Carlo, SCF) or are readily addressed with a static... 

Coarse graining may be combined with a confinement of the conformational space by placing the coarse grain particles on a cubic lattice. For example, Kurcinski and Kolinski (76) (CABS-REMC) represented the polypeptide chains by strings of Ca beads on a cubic lattice. Side chains were represented by up to two interaction centers, which correspond to Cp and the centers of mass of the remaining portions of the side groups, respectively. The conformational space of this model is sampled by means of a multicopy Monte Carlo method. 

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