@article {484,
	title = {Modeling Real Dynamics in the Coarse-grained Representation of Condensed Phase Systems},
	journal = {J Chem Phys},
	volume = {125},
	number = {15},
	year = {2006},
	note = {Izvekov, Sergei Voth, Gregory A Research Support, U.S. Gov{\textquoteright}t, Non-P.H.S. United States The Journal of chemical physics J Chem Phys. 2006 Oct 21;125(15):151101.},
	pages = {151101},
	abstract = {<p>This work presents a systematic multiscale methodology to provide a more faithful representation of real dynamics in coarse-grained molecular simulation models. The theoretical formalism is based on the recently developed multiscale coarse-graining (MS-CG) method [S. Izvekov and G. A. Voth, J. Phys. Chem. B. 109, 2469 (2005); J. Chem. Phys. 123, 134105 (2005)] and relies on the generalized Langevin equation approach and its simpler Langevin equation limit. The friction coefficients are determined in multiscale fashion from the underlying all-atom molecular dynamics simulations using force-velocity and velocity-velocity correlation functions for the coarse-grained sites. The diffusion properties in the resulting CG Brownian dynamics simulations are shown to be quite accurate. The time dependence of the velocity autocorrelation function is also well-reproduced relative to the all-atom model if sufficient resolution of the CG sites is implemented.</p>},
	keywords = {*Computer Simulation Diffusion *Models, Chemical *Phase Transition Quantum Theory},
	doi = {10.1063/1.2360580},
	author = {Izvekov, S. and G. A. Voth}
}
