Molecular coarse-grained methods

Keywords Molecular Simulation Quanmm Atomistic Coarse-Grained Methods... 

Noid WG, Liu P, Wang Y, Chu JW, Ayton GS, Izvekov S, Anderstai HC, Voth GA (2008) The multiscale coarse-graining method. II. Numerical implementation for coarse-grained molecular models. J Chem Phys 128(24) 244115... 

Brini E, Marctm V, van der Vegt NFA (2011) Conditional reversible work method for molecular coarse graining applications. Phys Chem Chem Phys 13(10) 468-10474... 

The mesoscopic and macroscopic models come with a number of parameters, for example, mean field potentials, friction coefficients, effective relaxation times, and so on, whose connection with molecular terms is not straightforward. It is the purpose of thermodynamically guided, systematic coarse-graining methods to address this... 

A fiirther theme is the development of teclmiques to bridge the length and time scales between truly molecular-scale simulations and more coarse-grained descriptions. Typical examples are dissipative particle dynamics [226] and the lattice-Boltzmaim method [227]. Part of the motivation for this is the recognition that... 

Keywords Coarse-graining, Force-matching, Effective fragment potential method, Molecular... 

Simulation methods have been proved to be useful in the study of many different molecular systems, in particular in the case of flexible polymers chains [ 14]. According to the variety of structures and the theoretical difficulties inherent to branched structures, simulation work is a very powerful tool in the study of this type of polymer, and can be applied to the general problems outHned above. Sometimes, this utility is manifested even for behaviors which can be explained with simple theoretical treatments in the case of linear chains. Thus, the description of the theta state of a star chain cannot be performed through the use of the simple Gaussian model. The adequate simulation model and method depend strongly on the particular problem investigated. Some cases require a realistic representation of the atoms in the molecular models [10]. Other cases, however, only require simplified coarse-grained models, where some real mon-... 

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