Topology representing neural networks reconcile biomolecular shape, structure, and dynamics
Identifieur interne : 006B04 ( Main/Exploration ); précédent : 006B03; suivant : 006B05Topology representing neural networks reconcile biomolecular shape, structure, and dynamics
Auteurs : W. Wriggers [États-Unis] ; P. Chacon ; J. A. Kovacs ; F. Tama ; S. BirmannsSource :
- Neurocomputing [ 0925-2312 ] ; 2004.
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- Pascal (Inist)
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Abstract
Topology-representing networks (TRNs) generate reduced models of biomolecules and thereby facilitate the fitting of molecular fragments into large macromolecular complexes. The components of such complexes undergo a wide range of motions, and shapes observed at low resolution often deviate from the known atomic structures. What is required for the modeling of such motions is a combination of global shape constraints based on the low-resolution data with a local modeling of atomic interactions. We present a novel Motion Capture Network that freezes inessential degrees of freedom to maintain the stereochemistry of an atomic model. TRN-based deformable models retain much of the mechanical properties of biological macromolecules. The elastic models yield a decomposition of the predicted motion into vibrational normal modes and are amenable to interactive manipulation with haptic rendering software. © 2003 Elsevier B.V. All rights reserved.
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Wriggers</name><affiliation wicri:level="2"><inist:fA14 i1="01"><s1>School of Health Information Sci. University of Texas - Houston</s1><s2>Houston, TX 77030</s2><s3>USA</s3><sZ>1 aut.</sZ></inist:fA14><country>États-Unis</country><placeName><region type="state">Texas</region></placeName></affiliation></author><author><name sortKey="Chacon, P" sort="Chacon, P" uniqKey="Chacon P" first="P." last="Chacon">P. Chacon</name></author><author><name sortKey="Kovacs, J A" sort="Kovacs, J A" uniqKey="Kovacs J" first="J. A." last="Kovacs">J. A. Kovacs</name></author><author><name sortKey="Tama, F" sort="Tama, F" uniqKey="Tama F" first="F." last="Tama">F. Tama</name></author><author><name sortKey="Birmanns, S" sort="Birmanns, S" uniqKey="Birmanns S" first="S." last="Birmanns">S. Birmanns</name></author></analytic><series><title level="j" type="main">Neurocomputing</title><title level="j" type="abbreviated">Neurocomputing</title><idno type="ISSN">0925-2312</idno><imprint><date when="2004">2004</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">Neurocomputing</title><title level="j" type="abbreviated">Neurocomputing</title><idno type="ISSN">0925-2312</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Degrees of freedom (mechanics)</term><term>Mathematical models</term><term>Molecular dynamics</term><term>Neural networks</term><term>Stereochemistry</term><term>Theory</term><term>Topology</term><term>Topology-representing networks (TRN)</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Théorie</term><term>Topologie</term><term>Degré liberté</term><term>Dynamique moléculaire</term><term>Stéréochimie</term><term>Modèle mathématique</term><term>Réseau neuronal</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Topology-representing networks (TRNs) generate reduced models of biomolecules and thereby facilitate the fitting of molecular fragments into large macromolecular complexes. The components of such complexes undergo a wide range of motions, and shapes observed at low resolution often deviate from the known atomic structures. What is required for the modeling of such motions is a combination of global shape constraints based on the low-resolution data with a local modeling of atomic interactions. We present a novel Motion Capture Network that freezes inessential degrees of freedom to maintain the stereochemistry of an atomic model. TRN-based deformable models retain much of the mechanical properties of biological macromolecules. The elastic models yield a decomposition of the predicted motion into vibrational normal modes and are amenable to interactive manipulation with haptic rendering software. © 2003 Elsevier B.V. All rights reserved.</div></front></TEI><affiliations><list><country><li>États-Unis</li></country><region><li>Texas</li></region></list><tree><noCountry><name sortKey="Birmanns, S" sort="Birmanns, S" uniqKey="Birmanns S" first="S." last="Birmanns">S. Birmanns</name><name sortKey="Chacon, P" sort="Chacon, P" uniqKey="Chacon P" first="P." last="Chacon">P. Chacon</name><name sortKey="Kovacs, J A" sort="Kovacs, J A" uniqKey="Kovacs J" first="J. A." last="Kovacs">J. A. Kovacs</name><name sortKey="Tama, F" sort="Tama, F" uniqKey="Tama F" first="F." last="Tama">F. Tama</name></noCountry><country name="États-Unis"><region name="Texas"><name sortKey="Wriggers, W" sort="Wriggers, W" uniqKey="Wriggers W" first="W." last="Wriggers">W. Wriggers</name></region></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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