Ontology type: schema:ScholarlyArticle
1991-10
AUTHORSS. David Morley, Raymond J. Abraham, Ian S. Haworth, David E. Jackson, Martin R. Saunders, Jeremy G. Vinter
ABSTRACTFour 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 The Hill non-bonded van der Waals potential function has been replaced by a two-parameter Morse curve and a new H-H potential, similar to that in MM3, incorporated.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. More... »
PAGES475-496
http://scigraph.springernature.com/pub.10.1007/bf00125666
DOIhttp://dx.doi.org/10.1007/bf00125666
DIMENSIONShttps://app.dimensions.ai/details/publication/pub.1030401852
PUBMEDhttps://www.ncbi.nlm.nih.gov/pubmed/1770382
JSON-LD is the canonical representation for SciGraph data.
TIP: You can open this SciGraph record using an external JSON-LD service: JSON-LD Playground Google SDTT
[
{
"@context": "https://springernature.github.io/scigraph/jsonld/sgcontext.json",
"about": [
{
"id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/0306",
"inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/",
"name": "Physical Chemistry (incl. Structural)",
"type": "DefinedTerm"
},
{
"id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/03",
"inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/",
"name": "Chemical Sciences",
"type": "DefinedTerm"
},
{
"inDefinedTermSet": "https://www.nlm.nih.gov/mesh/",
"name": "Computer Simulation",
"type": "DefinedTerm"
},
{
"inDefinedTermSet": "https://www.nlm.nih.gov/mesh/",
"name": "Hydrocarbons",
"type": "DefinedTerm"
},
{
"inDefinedTermSet": "https://www.nlm.nih.gov/mesh/",
"name": "Hydrogen Bonding",
"type": "DefinedTerm"
},
{
"inDefinedTermSet": "https://www.nlm.nih.gov/mesh/",
"name": "Models, Molecular",
"type": "DefinedTerm"
},
{
"inDefinedTermSet": "https://www.nlm.nih.gov/mesh/",
"name": "Molecular Conformation",
"type": "DefinedTerm"
},
{
"inDefinedTermSet": "https://www.nlm.nih.gov/mesh/",
"name": "Molecular Structure",
"type": "DefinedTerm"
},
{
"inDefinedTermSet": "https://www.nlm.nih.gov/mesh/",
"name": "Thermodynamics",
"type": "DefinedTerm"
}
],
"author": [
{
"affiliation": {
"name": [
"Department of Pharmaceutical Sciences, University of Nottingham, University Park, NG7 2RD, Nottingham, U.K."
],
"type": "Organization"
},
"familyName": "Morley",
"givenName": "S. David",
"id": "sg:person.010410675253.97",
"sameAs": [
"https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.010410675253.97"
],
"type": "Person"
},
{
"affiliation": {
"alternateName": "University of Liverpool",
"id": "https://www.grid.ac/institutes/grid.10025.36",
"name": [
"The School of Chemistry, The University of Liverpool, P.O. Box 147, L69 3BX, Liverpool, U.K."
],
"type": "Organization"
},
"familyName": "Abraham",
"givenName": "Raymond J.",
"id": "sg:person.0650236741.93",
"sameAs": [
"https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0650236741.93"
],
"type": "Person"
},
{
"affiliation": {
"alternateName": "University of Oxford",
"id": "https://www.grid.ac/institutes/grid.4991.5",
"name": [
"Oxford Centre for Molecular Sciences and Physical Chemistry, Oxford University, South Parks Road, OX1 3QZ, Oxford, U.K."
],
"type": "Organization"
},
"familyName": "Haworth",
"givenName": "Ian S.",
"id": "sg:person.01122623170.52",
"sameAs": [
"https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01122623170.52"
],
"type": "Person"
},
{
"affiliation": {
"name": [
"Department of Pharmaceutical Sciences, University of Nottingham, University Park, NG7 2RD, Nottingham, U.K."
],
"type": "Organization"
},
"familyName": "Jackson",
"givenName": "David E.",
"id": "sg:person.01276066164.87",
"sameAs": [
"https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01276066164.87"
],
"type": "Person"
},
{
"affiliation": {
"alternateName": "GlaxoSmithKline (United Kingdom)",
"id": "https://www.grid.ac/institutes/grid.418236.a",
"name": [
"SmithKline Beecham Pharmaceuticals, The Frythe, AL6 9AR, Welwyn, Herts, U.K."
],
"type": "Organization"
},
"familyName": "Saunders",
"givenName": "Martin R.",
"id": "sg:person.01323257416.76",
"sameAs": [
"https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01323257416.76"
],
"type": "Person"
},
{
"affiliation": {
"alternateName": "University of Cambridge",
"id": "https://www.grid.ac/institutes/grid.5335.0",
"name": [
"Baylay's Glen, Fore Street, Weston, SG4 7AS, Hitchin, Herts, U.K.",
"University Chemical Laboratories, University of Cambridge, CB2 1EW, Cambridge, U.K."
],
"type": "Organization"
},
"familyName": "Vinter",
"givenName": "Jeremy G.",
"id": "sg:person.0714201210.32",
"sameAs": [
"https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0714201210.32"
],
"type": "Person"
}
],
"citation": [
{
"id": "sg:pub.10.1007/bf01680556",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1002718292",
"https://doi.org/10.1007/bf01680556"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1007/bf01680556",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1002718292",
"https://doi.org/10.1007/bf01680556"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1093/nar/16.6.2639",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1004123265"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1007/bf00527083",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1004651434",
"https://doi.org/10.1007/bf00527083"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1007/bf00527083",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1004651434",
"https://doi.org/10.1007/bf00527083"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/9780470171943.ch1",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1013123940"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1039/p29800000255",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1014593130"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/jcc.540030316",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1016174725"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1007/bf01557727",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1017585624",
"https://doi.org/10.1007/bf01557727"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1007/bf01557727",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1017585624",
"https://doi.org/10.1007/bf01557727"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/jcc.540090403",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1017957807"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/jcc.540080713",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1021960853"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/jcc.540080504",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1022805682"
],
"type": "CreativeWork"
},
{
"id": "sg:pub.10.1007/bf01532087",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1029140708",
"https://doi.org/10.1007/bf01532087"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1246/bcsj.41.1976",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1033692215"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/jcc.540040211",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1034193440"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/jcc.540070216",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1036800029"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/9780470147108.ch4",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1037438814"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1016/0022-2860(77)80034-3",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1040035529"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1016/s0040-4020(01)99014-3",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1041100304"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1016/0022-2852(81)90024-2",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1042551948"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1016/0022-2860(75)80066-4",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1044059770"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1002/jcc.540090418",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1044261214"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1039/j19690002203",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1046797617"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1107/s0567740872003735",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1048735292"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/j100463a018",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1055670569"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/ja00160a033",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1055710254"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/ja00205a001",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1055714115"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/ja00205a002",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1055714116"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/ja00205a003",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1055714117"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/ja00215a006",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1055714834"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/ja00232a012",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1055716273"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/ja00235a030",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1055716490"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/ja00254a006",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1055717882"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/ja00315a051",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1055722739"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/ja00467a001",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1055734834"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/ja00512a001",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1055738366"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/ja00793a012",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1055748367"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/ja01048a015",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1055764048"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1021/ja01202a070",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1055782131"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1063/1.1671401",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1057747862"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1063/1.1681463",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1057757546"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1063/1.1730087",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1057796507"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1063/1.1741959",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1057804411"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1063/1.431009",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1058009041"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1063/1.431328",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1058009360"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.1063/1.438628",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1058016657"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.3891/acta.chem.scand.38b-0579",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1071499102"
],
"type": "CreativeWork"
},
{
"id": "https://doi.org/10.3891/acta.chem.scand.42a-0367",
"sameAs": [
"https://app.dimensions.ai/details/publication/pub.1071499872"
],
"type": "CreativeWork"
}
],
"datePublished": "1991-10",
"datePublishedReg": "1991-10-01",
"description": "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 H\u00fcckel 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 H\u00fcckel scheme which automatically adjusts bond and torsional parameters according to the defined bond-order relationships.",
"genre": "research_article",
"id": "sg:pub.10.1007/bf00125666",
"inLanguage": [
"en"
],
"isAccessibleForFree": false,
"isPartOf": [
{
"id": "sg:journal.1105375",
"issn": [
"0928-2866",
"1573-9023"
],
"name": "Journal of Computer-Aided Molecular Design",
"type": "Periodical"
},
{
"issueNumber": "5",
"type": "PublicationIssue"
},
{
"type": "PublicationVolume",
"volumeNumber": "5"
}
],
"name": "COSMIC(90): An improved molecular mechanics treatment of hydrocarbons and conjugated systems",
"pagination": "475-496",
"productId": [
{
"name": "readcube_id",
"type": "PropertyValue",
"value": [
"90d49c3ad226891979bb8871dd3b7cc2e7eaf271fbd32e8b243e9703bd6c5ad8"
]
},
{
"name": "pubmed_id",
"type": "PropertyValue",
"value": [
"1770382"
]
},
{
"name": "nlm_unique_id",
"type": "PropertyValue",
"value": [
"8710425"
]
},
{
"name": "doi",
"type": "PropertyValue",
"value": [
"10.1007/bf00125666"
]
},
{
"name": "dimensions_id",
"type": "PropertyValue",
"value": [
"pub.1030401852"
]
}
],
"sameAs": [
"https://doi.org/10.1007/bf00125666",
"https://app.dimensions.ai/details/publication/pub.1030401852"
],
"sdDataset": "articles",
"sdDatePublished": "2019-04-11T13:47",
"sdLicense": "https://scigraph.springernature.com/explorer/license/",
"sdPublisher": {
"name": "Springer Nature - SN SciGraph project",
"type": "Organization"
},
"sdSource": "s3://com-uberresearch-data-dimensions-target-20181106-alternative/cleanup/v134/2549eaecd7973599484d7c17b260dba0a4ecb94b/merge/v9/a6c9fde33151104705d4d7ff012ea9563521a3ce/jats-lookup/v90/0000000371_0000000371/records_130792_00000002.jsonl",
"type": "ScholarlyArticle",
"url": "http://link.springer.com/10.1007/BF00125666"
}
]Download the RDF metadata as: json-ld nt turtle xml License info
JSON-LD is a popular format for linked data which is fully compatible with JSON.
curl -H 'Accept: application/ld+json' 'https://scigraph.springernature.com/pub.10.1007/bf00125666'
N-Triples is a line-based linked data format ideal for batch operations.
curl -H 'Accept: application/n-triples' 'https://scigraph.springernature.com/pub.10.1007/bf00125666'
Turtle is a human-readable linked data format.
curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/bf00125666'
RDF/XML is a standard XML format for linked data.
curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/bf00125666'
This table displays all metadata directly associated to this object as RDF triples.
288 TRIPLES
21 PREDICATES
82 URIs
28 LITERALS
16 BLANK NODES