@article {728,
	title = {Coarse-Grained Peptide Modeling Using a Systematic Multiscale Approach},
	journal = {Biophys J},
	volume = {92},
	number = {12},
	year = {2007},
	note = {Zhou, Jian Thorpe, Ian F Izvekov, Sergey Voth, Gregory A Research Support, U.S. Gov{\textquoteright}t, Non-P.H.S. United States Biophysical journal Biophys J. 2007 Jun 15;92(12):4289-303. Epub 2007 Mar 30.},
	pages = {4289-303},
	abstract = {<p>A systematic new approach to derive multiscale coarse-grained (MS-CG) models has been recently developed. The approach employs information from atomistically detailed simulations to derive CG forces and associated effective potentials. In this work, the MS-CG methodology is extended to study two peptides representing distinct structural motifs, alpha-helical polyalanine and the beta-hairpin V(5)PGV(5). These studies represent the first known application of this approach to peptide systems. Good agreement between the MS-CG and atomistic models is achieved for several structural properties including radial distribution functions, root mean-square deviation, and radius of gyration. The new MS-CG models are able to preserve the native states of these peptides within approximately 1 A backbone root mean-square deviation during CG simulations. The MS-CG approach, as with most coarse-grained models, has the potential to increase the length and timescales accessible to molecular simulations. However, it is also able to maintain a clear connection to the underlying atomistic-scale interactions.</p>},
	keywords = {*Algorithms Computer Simulation *Models, Chemical *Models, Molecular Peptides/*chemistry Protein Conformation},
	doi = {10.1529/biophysj.106.094425},
	author = {Zhou, J. and Thorpe, I. F. and Izvekov, S. and G. A. Voth}
}
