| pubmed-article:17059230 | rdf:type | pubmed:Citation | lld:pubmed |
| pubmed-article:17059230 | lifeskim:mentions | umls-concept:C1155631 | lld:lifeskim |
| pubmed-article:17059230 | lifeskim:mentions | umls-concept:C0205390 | lld:lifeskim |
| pubmed-article:17059230 | lifeskim:mentions | umls-concept:C0870071 | lld:lifeskim |
| pubmed-article:17059230 | lifeskim:mentions | umls-concept:C1882932 | lld:lifeskim |
| pubmed-article:17059230 | lifeskim:mentions | umls-concept:C1514861 | lld:lifeskim |
| pubmed-article:17059230 | pubmed:issue | 15 | lld:pubmed |
| pubmed-article:17059230 | pubmed:dateCreated | 2006-10-24 | lld:pubmed |
| pubmed-article:17059230 | pubmed:abstractText | 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. | lld:pubmed |
| pubmed-article:17059230 | pubmed:language | eng | lld:pubmed |
| pubmed-article:17059230 | pubmed:journal | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:17059230 | pubmed:citationSubset | IM | lld:pubmed |
| pubmed-article:17059230 | pubmed:status | MEDLINE | lld:pubmed |
| pubmed-article:17059230 | pubmed:month | Oct | lld:pubmed |
| pubmed-article:17059230 | pubmed:issn | 0021-9606 | lld:pubmed |
| pubmed-article:17059230 | pubmed:author | pubmed-author:VothGregory... | lld:pubmed |
| pubmed-article:17059230 | pubmed:author | pubmed-author:IzvekovSergei... | lld:pubmed |
| pubmed-article:17059230 | pubmed:issnType | Print | lld:pubmed |
| pubmed-article:17059230 | pubmed:day | 21 | lld:pubmed |
| pubmed-article:17059230 | pubmed:volume | 125 | lld:pubmed |
| pubmed-article:17059230 | pubmed:owner | NLM | lld:pubmed |
| pubmed-article:17059230 | pubmed:authorsComplete | Y | lld:pubmed |
| pubmed-article:17059230 | pubmed:pagination | 151101 | lld:pubmed |
| pubmed-article:17059230 | pubmed:meshHeading | pubmed-meshheading:17059230... | lld:pubmed |
| pubmed-article:17059230 | pubmed:meshHeading | pubmed-meshheading:17059230... | lld:pubmed |
| pubmed-article:17059230 | pubmed:meshHeading | pubmed-meshheading:17059230... | lld:pubmed |
| pubmed-article:17059230 | pubmed:meshHeading | pubmed-meshheading:17059230... | lld:pubmed |
| pubmed-article:17059230 | pubmed:meshHeading | pubmed-meshheading:17059230... | lld:pubmed |
| pubmed-article:17059230 | pubmed:year | 2006 | lld:pubmed |
| pubmed-article:17059230 | pubmed:articleTitle | Modeling real dynamics in the coarse-grained representation of condensed phase systems. | lld:pubmed |
| pubmed-article:17059230 | pubmed:affiliation | Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, Salt Lake City, Utah 84112-0850, USA. | lld:pubmed |
| pubmed-article:17059230 | pubmed:publicationType | Journal Article | lld:pubmed |
| pubmed-article:17059230 | pubmed:publicationType | Research Support, U.S. Gov't, Non-P.H.S. | lld:pubmed |
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| http://linkedlifedata.com/r... | pubmed:referesTo | pubmed-article:17059230 | lld:pubmed |
