| pubmed-article:18688358 | rdf:type | pubmed:Citation | lld:pubmed |
| pubmed-article:18688358 | lifeskim:mentions | umls-concept:C0026336 | lld:lifeskim |
| pubmed-article:18688358 | lifeskim:mentions | umls-concept:C0302908 | lld:lifeskim |
| pubmed-article:18688358 | pubmed:issue | 15 | lld:pubmed |
| pubmed-article:18688358 | pubmed:dateCreated | 2008-8-8 | lld:pubmed |
| pubmed-article:18688358 | pubmed:abstractText | We present here a recent development of a generalized coarse-grained model for use in molecular simulations. In this model, interactions between coarse-grained particles consist of both van der Waals and explicit electrostatic components. As a result, the coarse-grained model offers the transferability that is lacked by most current effective-potential based approaches. The previous center-of-mass framework (P. A. Golubkov and P. Ren, J. Chem. Phys., 2006, 125, 64103) is generalized here to include arbitrary off-center interaction sites for both Gay-Berne and multipoles. The new model has been applied to molecular dynamic simulations of neat methanol liquid. By placing a single point multipole at the oxygen atom rather than at the center of mass of methanol, there is a significant improvement in the ability to capture hydrogen-bonding. The critical issue of transferability of the coarse-grained model is verified on methanol-water mixtures, using parameters derived from neat liquids without any modification. The mixture density and internal energy from coarse-grained molecular dynamics simulations show good agreement with experimental measurements, on a par with what has been obtained from more detailed atomic models. By mapping the dynamics trajectory from the coarse-grained simulation into the all-atom counterpart, we are able to investigate atomic-level structure and interaction. Atomic radial distribution functions of neat methanol, neat water and mixtures compare favorably to experimental measurements. Furthermore, hydrogen-bonded 6- and 7-molecule chains of water and methanol observed in the mixture are in agreement with previous atomic simulations. | lld:pubmed |
| pubmed-article:18688358 | pubmed:grant | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:18688358 | pubmed:grant | http://linkedlifedata.com/r... | lld:pubmed |
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| pubmed-article:18688358 | pubmed:commentsCorrections | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:18688358 | pubmed:commentsCorrections | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:18688358 | pubmed:commentsCorrections | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:18688358 | pubmed:commentsCorrections | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:18688358 | pubmed:commentsCorrections | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:18688358 | pubmed:language | eng | lld:pubmed |
| pubmed-article:18688358 | pubmed:journal | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:18688358 | pubmed:citationSubset | IM | lld:pubmed |
| pubmed-article:18688358 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:18688358 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:18688358 | pubmed:status | MEDLINE | lld:pubmed |
| pubmed-article:18688358 | pubmed:month | Apr | lld:pubmed |
| pubmed-article:18688358 | pubmed:issn | 1463-9076 | lld:pubmed |
| pubmed-article:18688358 | pubmed:author | pubmed-author:RenPengyuP | lld:pubmed |
| pubmed-article:18688358 | pubmed:author | pubmed-author:GolubkovPavel... | lld:pubmed |
| pubmed-article:18688358 | pubmed:author | pubmed-author:WuJohnny CJC | lld:pubmed |
| pubmed-article:18688358 | pubmed:issnType | Print | lld:pubmed |
| pubmed-article:18688358 | pubmed:day | 21 | lld:pubmed |
| pubmed-article:18688358 | pubmed:volume | 10 | lld:pubmed |
| pubmed-article:18688358 | pubmed:owner | NLM | lld:pubmed |
| pubmed-article:18688358 | pubmed:authorsComplete | Y | lld:pubmed |
| pubmed-article:18688358 | pubmed:pagination | 2050-7 | lld:pubmed |
| pubmed-article:18688358 | pubmed:dateRevised | 2011-3-16 | lld:pubmed |
| pubmed-article:18688358 | pubmed:meshHeading | pubmed-meshheading:18688358... | lld:pubmed |
| pubmed-article:18688358 | pubmed:meshHeading | pubmed-meshheading:18688358... | lld:pubmed |
| pubmed-article:18688358 | pubmed:meshHeading | pubmed-meshheading:18688358... | lld:pubmed |
| pubmed-article:18688358 | pubmed:meshHeading | pubmed-meshheading:18688358... | lld:pubmed |
| pubmed-article:18688358 | pubmed:meshHeading | pubmed-meshheading:18688358... | lld:pubmed |
| pubmed-article:18688358 | pubmed:meshHeading | pubmed-meshheading:18688358... | lld:pubmed |
| pubmed-article:18688358 | pubmed:meshHeading | pubmed-meshheading:18688358... | lld:pubmed |
| pubmed-article:18688358 | pubmed:meshHeading | pubmed-meshheading:18688358... | lld:pubmed |
| pubmed-article:18688358 | pubmed:meshHeading | pubmed-meshheading:18688358... | lld:pubmed |
| pubmed-article:18688358 | pubmed:year | 2008 | lld:pubmed |
| pubmed-article:18688358 | pubmed:articleTitle | A transferable coarse-grained model for hydrogen-bonding liquids. | lld:pubmed |
| pubmed-article:18688358 | pubmed:affiliation | Department of Biomedical Engineering, University of Texas at Austin, Austin, TX 78712, USA. | lld:pubmed |
| pubmed-article:18688358 | pubmed:publicationType | Journal Article | lld:pubmed |
| pubmed-article:18688358 | pubmed:publicationType | Research Support, N.I.H., Extramural | lld:pubmed |
| http://linkedlifedata.com/r... | pubmed:referesTo | pubmed-article:18688358 | lld:pubmed |
