| pubmed-article:17048945 | rdf:type | pubmed:Citation | lld:pubmed |
| pubmed-article:17048945 | lifeskim:mentions | umls-concept:C0302908 | lld:lifeskim |
| pubmed-article:17048945 | lifeskim:mentions | umls-concept:C0002065 | lld:lifeskim |
| pubmed-article:17048945 | lifeskim:mentions | umls-concept:C0017110 | lld:lifeskim |
| pubmed-article:17048945 | lifeskim:mentions | umls-concept:C0026377 | lld:lifeskim |
| pubmed-article:17048945 | lifeskim:mentions | umls-concept:C0205390 | lld:lifeskim |
| pubmed-article:17048945 | pubmed:issue | 42 | lld:pubmed |
| pubmed-article:17048945 | pubmed:dateCreated | 2006-10-19 | lld:pubmed |
| pubmed-article:17048945 | pubmed:abstractText | Monte Carlo (MC) statistical mechanics simulations have been carried out for the homologous alkane series of n-butane through n-dodecane in the gas phase and for the pure liquids at 298 K and 1 atm using the OPLS-AA force field. The study addresses potential cumulative deviations of computed properties and potential conformational differences between the gas phase and pure liquids, for example, from self-solvation in the gas phase. The average errors in comparison with experimental data for the computed densities and heats of vaporization are modest at 0.7% and 6.9%, respectively. Also, the invariant gas and liquid-phase results for average end-to-end distances and percentages of trans conformations for each nonterminal C-C bond assert that the conformer populations are not altered upon transfer from the gas phase to the pure liquid for the n-alkanes in this size range. Average end-to-end distances were also computed from the results of conformational searches and corroborated the MC findings. Quantitatively, the OPLS-AA result for the trans population of the C3-C4 bond in n-undecane is in close agreement with the findings from (13)C NMR experiments. Finally, previous work on determining the shortest n-alkane that does not have an all-trans global energy minimum has been extended. The smallest n-alkane with a hairpin geometry that is lower in energy than the all-trans conformer occurs for C(22)H(46) with OPLS-AA, though with a correction for GG sequences, the true turning point is likely in the C(16)-C(18) range. | lld:pubmed |
| pubmed-article:17048945 | pubmed:grant | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:17048945 | pubmed:language | eng | lld:pubmed |
| pubmed-article:17048945 | pubmed:journal | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:17048945 | pubmed:citationSubset | IM | lld:pubmed |
| pubmed-article:17048945 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:17048945 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:17048945 | pubmed:status | MEDLINE | lld:pubmed |
| pubmed-article:17048945 | pubmed:month | Oct | lld:pubmed |
| pubmed-article:17048945 | pubmed:issn | 1520-6106 | lld:pubmed |
| pubmed-article:17048945 | pubmed:author | pubmed-author:JorgensenWill... | lld:pubmed |
| pubmed-article:17048945 | pubmed:author | pubmed-author:ThomasLaura... | lld:pubmed |
| pubmed-article:17048945 | pubmed:author | pubmed-author:ChristakisThe... | lld:pubmed |
| pubmed-article:17048945 | pubmed:issnType | Print | lld:pubmed |
| pubmed-article:17048945 | pubmed:day | 26 | lld:pubmed |
| pubmed-article:17048945 | pubmed:volume | 110 | lld:pubmed |
| pubmed-article:17048945 | pubmed:owner | NLM | lld:pubmed |
| pubmed-article:17048945 | pubmed:authorsComplete | Y | lld:pubmed |
| pubmed-article:17048945 | pubmed:pagination | 21198-204 | lld:pubmed |
| pubmed-article:17048945 | pubmed:dateRevised | 2007-12-3 | lld:pubmed |
| pubmed-article:17048945 | pubmed:meshHeading | pubmed-meshheading:17048945... | lld:pubmed |
| pubmed-article:17048945 | pubmed:meshHeading | pubmed-meshheading:17048945... | lld:pubmed |
| pubmed-article:17048945 | pubmed:meshHeading | pubmed-meshheading:17048945... | lld:pubmed |
| pubmed-article:17048945 | pubmed:meshHeading | pubmed-meshheading:17048945... | lld:pubmed |
| pubmed-article:17048945 | pubmed:meshHeading | pubmed-meshheading:17048945... | lld:pubmed |
| pubmed-article:17048945 | pubmed:year | 2006 | lld:pubmed |
| pubmed-article:17048945 | pubmed:articleTitle | Conformation of alkanes in the gas phase and pure liquids. | lld:pubmed |
| pubmed-article:17048945 | pubmed:affiliation | Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520-8107, USA. | lld:pubmed |
| pubmed-article:17048945 | pubmed:publicationType | Journal Article | lld:pubmed |
| pubmed-article:17048945 | pubmed:publicationType | Research Support, U.S. Gov't, Non-P.H.S. | lld:pubmed |
| pubmed-article:17048945 | pubmed:publicationType | Research Support, N.I.H., Extramural | lld:pubmed |
| http://linkedlifedata.com/r... | pubmed:referesTo | pubmed-article:17048945 | lld:pubmed |
