A mixed quantum mechanics/molecular mechanics (QM/MM) method for large‐scale modeling of chemistry in protein environments
Identifieur interne : 000543 ( Main/Exploration ); précédent : 000542; suivant : 000544A mixed quantum mechanics/molecular mechanics (QM/MM) method for large‐scale modeling of chemistry in protein environments
Auteurs : R. B. Murphy [États-Unis] ; D. M. Philipp [États-Unis] ; R. A. Friesner [États-Unis]Source :
- Journal of Computational Chemistry [ 0192-8651 ] ; 2000-12.
English descriptors
- KwdEn :
Abstract
A QM–MM method, using our previously developed frozen orbital QM–MM interface methodolgy, is presented as a general, accurate, and computationally efficient model for studying chemical problems in a protein environment. The method, its parametrization, and a preliminary application to modeling cytochrome P‐450 chemistry are presented. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1442–1457, 2000
Url:
DOI: 10.1002/1096-987X(200012)21:16<1442::AID-JCC3>3.0.CO;2-O
Affiliations:
Links toward previous steps (curation, corpus...)
Le document en format XML
<record><TEI wicri:istexFullTextTei="biblStruct"><teiHeader><fileDesc><titleStmt><title xml:lang="en">A mixed quantum mechanics/molecular mechanics (QM/MM) method for large‐scale modeling of chemistry in protein environments</title><author><name sortKey="Murphy, R B" sort="Murphy, R B" uniqKey="Murphy R" first="R. B." last="Murphy">R. B. Murphy</name></author><author><name sortKey="Philipp, D M" sort="Philipp, D M" uniqKey="Philipp D" first="D. M." last="Philipp">D. M. Philipp</name></author><author><name sortKey="Friesner, R A" sort="Friesner, R A" uniqKey="Friesner R" first="R. A." last="Friesner">R. A. Friesner</name></author></titleStmt><publicationStmt><idno type="wicri:source">ISTEX</idno><idno type="RBID">ISTEX:DB06D8969AF83F381154288A0863531195061743</idno><date when="2000" year="2000">2000</date><idno type="doi">10.1002/1096-987X(200012)21:16<1442::AID-JCC3>3.0.CO;2-O</idno><idno type="url">https://api.istex.fr/document/DB06D8969AF83F381154288A0863531195061743/fulltext/pdf</idno><idno type="wicri:Area/Main/Corpus">000428</idno><idno type="wicri:Area/Main/Curation">000428</idno><idno type="wicri:Area/Main/Exploration">000543</idno><idno type="wicri:explorRef" wicri:stream="Main" wicri:step="Exploration">000543</idno></publicationStmt><sourceDesc><biblStruct><analytic><title level="a" type="main" xml:lang="en">A mixed quantum mechanics/molecular mechanics (QM/MM) method for large‐scale modeling of chemistry in protein environments</title><author><name sortKey="Murphy, R B" sort="Murphy, R B" uniqKey="Murphy R" first="R. B." last="Murphy">R. B. Murphy</name><affiliation wicri:level="2"><country xml:lang="fr">États-Unis</country><placeName><region type="state">New Jersey</region></placeName><wicri:cityArea>Schrodinger Inc., 1 Exchange Place, Jersey City</wicri:cityArea></affiliation></author><author><name sortKey="Philipp, D M" sort="Philipp, D M" uniqKey="Philipp D" first="D. M." last="Philipp">D. M. Philipp</name><affiliation wicri:level="2"><country>États-Unis</country><placeName><region type="state">Californie</region></placeName><wicri:cityArea>Beckman Research Institute, Caltech, Pasadena</wicri:cityArea></affiliation></author><author><name sortKey="Friesner, R A" sort="Friesner, R A" uniqKey="Friesner R" first="R. A." last="Friesner">R. A. Friesner</name><affiliation wicri:level="2"><country xml:lang="fr">États-Unis</country><placeName><region type="state">État de New York</region></placeName><wicri:cityArea>Columbia University, Department of Chemistry, New York City</wicri:cityArea></affiliation></author></analytic><monogr></monogr><series><title level="j">Journal of Computational Chemistry</title><title level="j" type="abbrev">J. Comput. Chem.</title><idno type="ISSN">0192-8651</idno><idno type="eISSN">1096-987X</idno><imprint><publisher>John Wiley & Sons, Inc.</publisher><pubPlace>New York</pubPlace><date type="published" when="2000-12">2000-12</date><biblScope unit="volume">21</biblScope><biblScope unit="issue">16</biblScope><biblScope unit="page" from="1442">1442</biblScope><biblScope unit="page" to="1457">1457</biblScope></imprint><idno type="ISSN">0192-8651</idno></series><idno type="istex">DB06D8969AF83F381154288A0863531195061743</idno><idno type="DOI">10.1002/1096-987X(200012)21:16<1442::AID-JCC3>3.0.CO;2-O</idno><idno type="ArticleID">JCC3</idno></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">0192-8651</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>P450</term><term>QM/MM</term><term>density functional theory (DFT)</term><term>enzyme chemistry</term></keywords></textClass><langUsage><language ident="en">en</language></langUsage></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">A QM–MM method, using our previously developed frozen orbital QM–MM interface methodolgy, is presented as a general, accurate, and computationally efficient model for studying chemical problems in a protein environment. The method, its parametrization, and a preliminary application to modeling cytochrome P‐450 chemistry are presented. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1442–1457, 2000</div></front></TEI><affiliations><list><country><li>États-Unis</li></country><region><li>Californie</li><li>New Jersey</li><li>État de New York</li></region></list><tree><country name="États-Unis"><region name="New Jersey"><name sortKey="Murphy, R B" sort="Murphy, R B" uniqKey="Murphy R" first="R. B." last="Murphy">R. B. Murphy</name></region><name sortKey="Friesner, R A" sort="Friesner, R A" uniqKey="Friesner R" first="R. A." last="Friesner">R. A. Friesner</name><name sortKey="Philipp, D M" sort="Philipp, D M" uniqKey="Philipp D" first="D. M." last="Philipp">D. M. Philipp</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Wicri/Amerique/explor/CaltechV1/Data/Main/Exploration
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000543 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Main/Exploration/biblio.hfd -nk 000543 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Wicri/Amerique
|area= CaltechV1
|flux= Main
|étape= Exploration
|type= RBID
|clé= ISTEX:DB06D8969AF83F381154288A0863531195061743
|texte= A mixed quantum mechanics/molecular mechanics (QM/MM) method for large‐scale modeling of chemistry in protein environments
}}
| This area was generated with Dilib version V0.6.32. |  |