Serveur d'exploration Cyberinfrastructure

Attention, ce site est en cours de développement !
Attention, site généré par des moyens informatiques à partir de corpus bruts.
Les informations ne sont donc pas validées.

MSCALE: A General Utility for Multiscale Modeling

Identifieur interne : 000683 ( Main/Exploration ); précédent : 000682; suivant : 000684

MSCALE: A General Utility for Multiscale Modeling

Auteurs : H. Lee Woodcock [États-Unis] ; Benjamin T. Miller [États-Unis] ; Milan Hodoscek [Slovénie] ; Asim Okur [États-Unis] ; Joseph D. Larkin [États-Unis] ; Jay W. Ponder [États-Unis] ; Bernard R. Brooks [États-Unis]

Source :

RBID : PMC:3117588

Abstract

The combination of theoretical models of macromolecules that exist at different spatial and temporal scales has become increasingly important for addressing complex biochemical problems. This work describes the extension of concurrent multiscale approaches, introduces a general framework for carrying out calculations, and describes its implementation into the CHARMM macromolecular modeling package. This functionality, termed MSCALE, generalizes both the additive and subtractive multiscale scheme (e.g. QM/MM ONIOM-type), and extends its support to classical force fields, coarse grained modeling (e.g. ENM, GNM, etc.), and a mixture of them all. The MSCALE scheme is completely parallelized with each subsystem running as an independent, but connected calculation. One of the most attractive features of MSCALE is the relative ease of implementation using the standard MPI communication protocol. This allows external access to the framework and facilitates the combination of functionality previously isolated in separate programs. This new facility is fully integrated with free energy perturbation methods, Hessian based methods, and the use of periodicity and symmetry, which allows the calculation of accurate pressures. We demonstrate the utility of this new technique with four examples; (1) subtractive QM/MM and QM/QM calculations; (2) multi-force field alchemical free energy perturbation; (3) integration with the SANDER module of AMBER and the TINKER package to gain access to potentials not available in CHARMM; and (4) mixed resolution (i.e. coarse grain / all-atom) normal mode analysis. The potential of this new tool is clearly established and in conclusion an interesting mathematical problem is highlighted and future improvements are proposed.


Url:
DOI: 10.1021/ct100738h
PubMed: 21691425
PubMed Central: 3117588


Affiliations:


Links toward previous steps (curation, corpus...)


Le document en format XML

<record>
<TEI>
<teiHeader>
<fileDesc>
<titleStmt>
<title xml:lang="en">MSCALE: A General Utility for Multiscale Modeling</title>
<author>
<name sortKey="Woodcock, H Lee" sort="Woodcock, H Lee" uniqKey="Woodcock H" first="H. Lee" last="Woodcock">H. Lee Woodcock</name>
<affiliation wicri:level="2">
<nlm:aff id="A1"> Department of Chemistry, University of South Florida, 4202 E. Fowler Ave., CHE205, Tampa, FL 33620-5250</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<placeName>
<region type="state">Floride</region>
</placeName>
<wicri:cityArea> Department of Chemistry, University of South Florida, 4202 E. Fowler Ave., CHE205, Tampa</wicri:cityArea>
</affiliation>
</author>
<author>
<name sortKey="Miller, Benjamin T" sort="Miller, Benjamin T" uniqKey="Miller B" first="Benjamin T." last="Miller">Benjamin T. Miller</name>
<affiliation wicri:level="2">
<nlm:aff id="A2"> Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, MD 20892</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<placeName>
<region type="state">Maryland</region>
</placeName>
<wicri:cityArea> Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda</wicri:cityArea>
</affiliation>
</author>
<author>
<name sortKey="Hodoscek, Milan" sort="Hodoscek, Milan" uniqKey="Hodoscek M" first="Milan" last="Hodoscek">Milan Hodoscek</name>
<affiliation wicri:level="1">
<nlm:aff id="A3"> Center for Molecular Modeling, National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia</nlm:aff>
<country xml:lang="fr">Slovénie</country>
<wicri:regionArea> Center for Molecular Modeling, National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana</wicri:regionArea>
<wicri:noRegion>SI-1000 Ljubljana</wicri:noRegion>
</affiliation>
</author>
<author>
<name sortKey="Okur, Asim" sort="Okur, Asim" uniqKey="Okur A" first="Asim" last="Okur">Asim Okur</name>
<affiliation wicri:level="2">
<nlm:aff id="A2"> Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, MD 20892</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<placeName>
<region type="state">Maryland</region>
</placeName>
<wicri:cityArea> Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda</wicri:cityArea>
</affiliation>
</author>
<author>
<name sortKey="Larkin, Joseph D" sort="Larkin, Joseph D" uniqKey="Larkin J" first="Joseph D." last="Larkin">Joseph D. Larkin</name>
<affiliation wicri:level="2">
<nlm:aff id="A2"> Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, MD 20892</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<placeName>
<region type="state">Maryland</region>
</placeName>
<wicri:cityArea> Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda</wicri:cityArea>
</affiliation>
</author>
<author>
<name sortKey="Ponder, Jay W" sort="Ponder, Jay W" uniqKey="Ponder J" first="Jay W." last="Ponder">Jay W. Ponder</name>
<affiliation wicri:level="2">
<nlm:aff id="A4"> Department of Chemistry and Molecular Biophysics, Washington University School of Medicine, 660 S. Euclid Ave., Box 8231, St. Louis, MO 63110</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<placeName>
<region type="state">Missouri (État)</region>
</placeName>
<wicri:cityArea> Department of Chemistry and Molecular Biophysics, Washington University School of Medicine, 660 S. Euclid Ave., Box 8231, St. Louis</wicri:cityArea>
</affiliation>
</author>
<author>
<name sortKey="Brooks, Bernard R" sort="Brooks, Bernard R" uniqKey="Brooks B" first="Bernard R." last="Brooks">Bernard R. Brooks</name>
<affiliation wicri:level="2">
<nlm:aff id="A2"> Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, MD 20892</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<placeName>
<region type="state">Maryland</region>
</placeName>
<wicri:cityArea> Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda</wicri:cityArea>
</affiliation>
</author>
</titleStmt>
<publicationStmt>
<idno type="wicri:source">PMC</idno>
<idno type="pmid">21691425</idno>
<idno type="pmc">3117588</idno>
<idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3117588</idno>
<idno type="RBID">PMC:3117588</idno>
<idno type="doi">10.1021/ct100738h</idno>
<date when="2011">2011</date>
<idno type="wicri:Area/Pmc/Corpus">000319</idno>
<idno type="wicri:Area/Pmc/Curation">000319</idno>
<idno type="wicri:Area/Pmc/Checkpoint">000499</idno>
<idno type="wicri:Area/Ncbi/Merge">000237</idno>
<idno type="wicri:Area/Ncbi/Curation">000237</idno>
<idno type="wicri:Area/Ncbi/Checkpoint">000237</idno>
<idno type="wicri:doubleKey">1549-9618:2011:Woodcock H:mscale:a:general</idno>
<idno type="wicri:Area/Main/Merge">000685</idno>
<idno type="wicri:Area/Main/Curation">000683</idno>
<idno type="wicri:Area/Main/Exploration">000683</idno>
</publicationStmt>
<sourceDesc>
<biblStruct>
<analytic>
<title xml:lang="en" level="a" type="main">MSCALE: A General Utility for Multiscale Modeling</title>
<author>
<name sortKey="Woodcock, H Lee" sort="Woodcock, H Lee" uniqKey="Woodcock H" first="H. Lee" last="Woodcock">H. Lee Woodcock</name>
<affiliation wicri:level="2">
<nlm:aff id="A1"> Department of Chemistry, University of South Florida, 4202 E. Fowler Ave., CHE205, Tampa, FL 33620-5250</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<placeName>
<region type="state">Floride</region>
</placeName>
<wicri:cityArea> Department of Chemistry, University of South Florida, 4202 E. Fowler Ave., CHE205, Tampa</wicri:cityArea>
</affiliation>
</author>
<author>
<name sortKey="Miller, Benjamin T" sort="Miller, Benjamin T" uniqKey="Miller B" first="Benjamin T." last="Miller">Benjamin T. Miller</name>
<affiliation wicri:level="2">
<nlm:aff id="A2"> Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, MD 20892</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<placeName>
<region type="state">Maryland</region>
</placeName>
<wicri:cityArea> Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda</wicri:cityArea>
</affiliation>
</author>
<author>
<name sortKey="Hodoscek, Milan" sort="Hodoscek, Milan" uniqKey="Hodoscek M" first="Milan" last="Hodoscek">Milan Hodoscek</name>
<affiliation wicri:level="1">
<nlm:aff id="A3"> Center for Molecular Modeling, National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia</nlm:aff>
<country xml:lang="fr">Slovénie</country>
<wicri:regionArea> Center for Molecular Modeling, National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana</wicri:regionArea>
<wicri:noRegion>SI-1000 Ljubljana</wicri:noRegion>
</affiliation>
</author>
<author>
<name sortKey="Okur, Asim" sort="Okur, Asim" uniqKey="Okur A" first="Asim" last="Okur">Asim Okur</name>
<affiliation wicri:level="2">
<nlm:aff id="A2"> Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, MD 20892</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<placeName>
<region type="state">Maryland</region>
</placeName>
<wicri:cityArea> Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda</wicri:cityArea>
</affiliation>
</author>
<author>
<name sortKey="Larkin, Joseph D" sort="Larkin, Joseph D" uniqKey="Larkin J" first="Joseph D." last="Larkin">Joseph D. Larkin</name>
<affiliation wicri:level="2">
<nlm:aff id="A2"> Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, MD 20892</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<placeName>
<region type="state">Maryland</region>
</placeName>
<wicri:cityArea> Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda</wicri:cityArea>
</affiliation>
</author>
<author>
<name sortKey="Ponder, Jay W" sort="Ponder, Jay W" uniqKey="Ponder J" first="Jay W." last="Ponder">Jay W. Ponder</name>
<affiliation wicri:level="2">
<nlm:aff id="A4"> Department of Chemistry and Molecular Biophysics, Washington University School of Medicine, 660 S. Euclid Ave., Box 8231, St. Louis, MO 63110</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<placeName>
<region type="state">Missouri (État)</region>
</placeName>
<wicri:cityArea> Department of Chemistry and Molecular Biophysics, Washington University School of Medicine, 660 S. Euclid Ave., Box 8231, St. Louis</wicri:cityArea>
</affiliation>
</author>
<author>
<name sortKey="Brooks, Bernard R" sort="Brooks, Bernard R" uniqKey="Brooks B" first="Bernard R." last="Brooks">Bernard R. Brooks</name>
<affiliation wicri:level="2">
<nlm:aff id="A2"> Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda, MD 20892</nlm:aff>
<country xml:lang="fr">États-Unis</country>
<placeName>
<region type="state">Maryland</region>
</placeName>
<wicri:cityArea> Laboratory of Computational Biology, National Heart Lung and Blood Institute, National Institutes of Health, Bethesda</wicri:cityArea>
</affiliation>
</author>
</analytic>
<series>
<title level="j">Journal of chemical theory and computation</title>
<idno type="ISSN">1549-9618</idno>
<idno type="eISSN">1549-9626</idno>
<imprint>
<date when="2011">2011</date>
</imprint>
</series>
</biblStruct>
</sourceDesc>
</fileDesc>
<profileDesc>
<textClass></textClass>
</profileDesc>
</teiHeader>
<front>
<div type="abstract" xml:lang="en">
<p id="P1">The combination of theoretical models of macromolecules that exist at different spatial and temporal scales has become increasingly important for addressing complex biochemical problems. This work describes the extension of concurrent multiscale approaches, introduces a general framework for carrying out calculations, and describes its implementation into the CHARMM macromolecular modeling package. This functionality, termed MSCALE, generalizes both the additive and subtractive multiscale scheme (e.g. QM/MM ONIOM-type), and extends its support to classical force fields, coarse grained modeling (e.g. ENM, GNM, etc.), and a mixture of them all. The MSCALE scheme is completely parallelized with each subsystem running as an independent, but connected calculation. One of the most attractive features of MSCALE is the relative ease of implementation using the standard MPI communication protocol. This allows external access to the framework and facilitates the combination of functionality previously isolated in separate programs. This new facility is fully integrated with free energy perturbation methods, Hessian based methods, and the use of periodicity and symmetry, which allows the calculation of accurate pressures. We demonstrate the utility of this new technique with four examples; (1) subtractive QM/MM and QM/QM calculations; (2) multi-force field alchemical free energy perturbation; (3) integration with the SANDER module of AMBER and the TINKER package to gain access to potentials not available in CHARMM; and (4) mixed resolution (i.e. coarse grain / all-atom) normal mode analysis. The potential of this new tool is clearly established and in conclusion an interesting mathematical problem is highlighted and future improvements are proposed.</p>
</div>
</front>
</TEI>
<affiliations>
<list>
<country>
<li>Slovénie</li>
<li>États-Unis</li>
</country>
<region>
<li>Floride</li>
<li>Maryland</li>
<li>Missouri (État)</li>
</region>
</list>
<tree>
<country name="États-Unis">
<region name="Floride">
<name sortKey="Woodcock, H Lee" sort="Woodcock, H Lee" uniqKey="Woodcock H" first="H. Lee" last="Woodcock">H. Lee Woodcock</name>
</region>
<name sortKey="Brooks, Bernard R" sort="Brooks, Bernard R" uniqKey="Brooks B" first="Bernard R." last="Brooks">Bernard R. Brooks</name>
<name sortKey="Larkin, Joseph D" sort="Larkin, Joseph D" uniqKey="Larkin J" first="Joseph D." last="Larkin">Joseph D. Larkin</name>
<name sortKey="Miller, Benjamin T" sort="Miller, Benjamin T" uniqKey="Miller B" first="Benjamin T." last="Miller">Benjamin T. Miller</name>
<name sortKey="Okur, Asim" sort="Okur, Asim" uniqKey="Okur A" first="Asim" last="Okur">Asim Okur</name>
<name sortKey="Ponder, Jay W" sort="Ponder, Jay W" uniqKey="Ponder J" first="Jay W." last="Ponder">Jay W. Ponder</name>
</country>
<country name="Slovénie">
<noRegion>
<name sortKey="Hodoscek, Milan" sort="Hodoscek, Milan" uniqKey="Hodoscek M" first="Milan" last="Hodoscek">Milan Hodoscek</name>
</noRegion>
</country>
</tree>
</affiliations>
</record>

Pour manipuler ce document sous Unix (Dilib)

EXPLOR_STEP=$WICRI_ROOT/Ticri/CIDE/explor/CyberinfraV1/Data/Main/Exploration
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000683 | SxmlIndent | more

Ou

HfdSelect -h $EXPLOR_AREA/Data/Main/Exploration/biblio.hfd -nk 000683 | SxmlIndent | more

Pour mettre un lien sur cette page dans le réseau Wicri

{{Explor lien
   |wiki=    Ticri/CIDE
   |area=    CyberinfraV1
   |flux=    Main
   |étape=   Exploration
   |type=    RBID
   |clé=     PMC:3117588
   |texte=   MSCALE: A General Utility for Multiscale Modeling
}}

Pour générer des pages wiki

HfdIndexSelect -h $EXPLOR_AREA/Data/Main/Exploration/RBID.i   -Sk "pubmed:21691425" \
       | HfdSelect -Kh $EXPLOR_AREA/Data/Main/Exploration/biblio.hfd   \
       | NlmPubMed2Wicri -a CyberinfraV1 

Wicri

This area was generated with Dilib version V0.6.25.
Data generation: Thu Oct 27 09:30:58 2016. Site generation: Sun Mar 10 23:08:40 2024