Multiscale coarse-graining

Arkhipov et al. have taken multiscale coarse graining to an extreme in their recent work, in which they use atomistic models to parameterize CG models of a complete virus capsids. Each CG particle in the simulation represented about 200 atoms. Each CG particle interacted via a Lennard-Jones potential, which was parameterized to match the size of the domain the CG particle represented, as calculated from the radius of gyration of that domain measured from an atomistic model. The resulting CG model was able to simulate complete virus capsids (of dimensions 10 nm to 100 nm) over timescales of 1 ps to 10 ps. 

Izvekov, S., and Voth, G. A. [2005). Multiscale coarse graining of liquid-state systems,/ Chem. Phys., 123, pp. 134105. 

Multiscale Coarse-Graining Method (Force Matching Method)... 

Noid WG, Chu JW, Ayton GS, Krishna V, Izvekov S, Voth GA, Das A, Andersen HC (2008) The multiscale coarse-graining method. I. A rigorous bridge between atomistic and coarsegrained models. J Chem Phys 128(24) 244114... 

Das A, Andersen HC (2009) The multiscale coarse-graining method. HI. A test of pairwise additivity of the coarse-grained potential and of new basis functions for the variational calculation. J Chem Phys 131(3) 034102... 

Izvekov S, Chung PW, Rice BM (2010) The multiscale coarse-graining method assessing its accuracy and introducing density depraidcait coarse-grain potentials. J Chem Phys 133 064109... 

Thorpe IF, ZhouJ, Voth GA Peptide folding using multiscale coarse-grained models, J Phys... 

Izvekov S, Vioh A. A multiscale coarse-graining method for biomolecular systems. J Phys Chem B 2005 109 2469-73. 

Multiscale Coarse-Graining and Structural Correlations Connections to Liquid-State Theory. 

Pierleoni C, Addison C, Hansen JP, Krakoviack V. Multiscale coarse graining of diblock copolymer self-assembly From monomers to ordered micelles. Phys Rev Lett 2006 96 128302. 

Krishna, V, Noid, W.G., and Voth, G.A. (2009) The multiscale coarse-graining method. IV. Transferring coarse-grained potentials between temperatures. J. Chem. Phys., 131 (2), 024103. 

---