| pubmed-article:1770382 | rdf:type | pubmed:Citation | lld:pubmed |
| pubmed-article:1770382 | lifeskim:mentions | umls-concept:C0087111 | lld:lifeskim |
| pubmed-article:1770382 | lifeskim:mentions | umls-concept:C0020242 | lld:lifeskim |
| pubmed-article:1770382 | lifeskim:mentions | umls-concept:C0184511 | lld:lifeskim |
| pubmed-article:1770382 | lifeskim:mentions | umls-concept:C0872220 | lld:lifeskim |
| pubmed-article:1770382 | lifeskim:mentions | umls-concept:C0522529 | lld:lifeskim |
| pubmed-article:1770382 | pubmed:issue | 5 | lld:pubmed |
| pubmed-article:1770382 | pubmed:dateCreated | 1992-2-24 | lld:pubmed |
| pubmed-article:1770382 | pubmed:abstractText | Four modifications to the COSMIC molecular mechanics force field are described, which greatly increase both its versatility and the accuracy of calculated conformational energies. The Hill non-bonded van der Waals potential function has been replaced by a two-parameter Morse curve and a new H-H potential, similar to that in MM3, incorporated. Hydrocarbon energies in particular are much improved. A simple iterative Hückel pi-electron molecular orbital calculation allows modelling of conjugated systems. Calculated bond lengths and rotational barriers for a series of conjugated hydrocarbons and nitrogen heterocycles are shown to be as accurate as those determined by the MM2 SCF method. Explicit hydrogen-bonding potentials for H-bond acceptor-donor atom pairs have been included to give better hydrogen bond energies and lengths. The van der Waals radii of protonic hydrogens are reduced to 0.5 A and the energy well depth is increased to 1.0 kcal mol-1. Two new general atom types, N+sp2 and O-sp3, have been introduced which allow a wide variety of charged conjugated systems to be studied. A minimum of parameterisation is required, as the new types are easily included in the Hückel scheme which automatically adjusts bond and torsional parameters according to the defined bond-order relationships. | lld:pubmed |
| pubmed-article:1770382 | pubmed:language | eng | lld:pubmed |
| pubmed-article:1770382 | pubmed:journal | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:1770382 | pubmed:citationSubset | IM | lld:pubmed |
| pubmed-article:1770382 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:1770382 | pubmed:status | MEDLINE | lld:pubmed |
| pubmed-article:1770382 | pubmed:month | Oct | lld:pubmed |
| pubmed-article:1770382 | pubmed:issn | 0920-654X | lld:pubmed |
| pubmed-article:1770382 | pubmed:author | pubmed-author:JacksonD EDE | lld:pubmed |
| pubmed-article:1770382 | pubmed:author | pubmed-author:AbrahamR JRJ | lld:pubmed |
| pubmed-article:1770382 | pubmed:author | pubmed-author:SaundersM RMR | lld:pubmed |
| pubmed-article:1770382 | pubmed:author | pubmed-author:MorrowH EHE | lld:pubmed |
| pubmed-article:1770382 | pubmed:author | pubmed-author:HaworthI SIS | lld:pubmed |
| pubmed-article:1770382 | pubmed:author | pubmed-author:VinterJ GJG | lld:pubmed |
| pubmed-article:1770382 | pubmed:issnType | Print | lld:pubmed |
| pubmed-article:1770382 | pubmed:volume | 5 | lld:pubmed |
| pubmed-article:1770382 | pubmed:owner | NLM | lld:pubmed |
| pubmed-article:1770382 | pubmed:authorsComplete | Y | lld:pubmed |
| pubmed-article:1770382 | pubmed:pagination | 475-504 | lld:pubmed |
| pubmed-article:1770382 | pubmed:dateRevised | 2006-11-15 | lld:pubmed |
| pubmed-article:1770382 | pubmed:meshHeading | pubmed-meshheading:1770382-... | lld:pubmed |
| pubmed-article:1770382 | pubmed:meshHeading | pubmed-meshheading:1770382-... | lld:pubmed |
| pubmed-article:1770382 | pubmed:meshHeading | pubmed-meshheading:1770382-... | lld:pubmed |
| pubmed-article:1770382 | pubmed:meshHeading | pubmed-meshheading:1770382-... | lld:pubmed |
| pubmed-article:1770382 | pubmed:meshHeading | pubmed-meshheading:1770382-... | lld:pubmed |
| pubmed-article:1770382 | pubmed:meshHeading | pubmed-meshheading:1770382-... | lld:pubmed |
| pubmed-article:1770382 | pubmed:meshHeading | pubmed-meshheading:1770382-... | lld:pubmed |
| pubmed-article:1770382 | pubmed:year | 1991 | lld:pubmed |
| pubmed-article:1770382 | pubmed:articleTitle | COSMIC(90): an improved molecular mechanics treatment of hydrocarbons and conjugated systems. | lld:pubmed |
| pubmed-article:1770382 | pubmed:affiliation | Department of Pharmaceutical Sciences, University of Nottingham, University Park, U.K. | lld:pubmed |
| pubmed-article:1770382 | pubmed:publicationType | Journal Article | lld:pubmed |
| pubmed-article:1770382 | pubmed:publicationType | Research Support, Non-U.S. Gov't | lld:pubmed |
| http://linkedlifedata.com/r... | pubmed:referesTo | pubmed-article:1770382 | lld:pubmed |
