MD simulation of a plastocyanin mutant adsorbed onto a gold surface.
Identifieur interne : 004397 ( Main/Curation ); précédent : 004396; suivant : 004398MD simulation of a plastocyanin mutant adsorbed onto a gold surface.
Auteurs : Anna Rita Bizzarri [Italie] ; Giulio Costantini ; Salvatore CannistraroSource :
- Biophysical chemistry [ 0301-4622 ] ; 2003.
Descripteurs français
- KwdFr :
- Absorption (MeSH), Cuivre (métabolisme), Modèles moléculaires (MeSH), Mutation (génétique), Or (composition chimique), Plastocyanine (composition chimique), Plastocyanine (génétique), Plastocyanine (métabolisme), Simulation numérique (MeSH), Sites de fixation (MeSH), Structure tertiaire des protéines (MeSH).
- MESH :
- composition chimique : Or, Plastocyanine.
- génétique : Mutation, Plastocyanine.
- métabolisme : Cuivre, Plastocyanine.
- Absorption, Modèles moléculaires, Simulation numérique, Sites de fixation, Structure tertiaire des protéines.
English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Gold, Plastocyanin.
- chemical , genetics : Plastocyanin.
- chemical , metabolism : Copper, Plastocyanin.
- genetics : Mutation.
- Absorption, Binding Sites, Computer Simulation, Models, Molecular, Protein Structure, Tertiary.
Abstract
MD simulation of plastocyanin, an electron transfer protein, adsorbed onto a gold surface, has been performed for 10 ns. Starting from the crystallographic structure of a poplar plastocyanin mutant engineered with the insertion of a disulfide bridge, the protein has been anchored to a gold substrate modeled by a cluster of three layers in the Au<111> configuration. A number of significant structural and dynamical properties of the protein molecule, covalently bound through either one or two sulfur atoms to the gold surface, has been extracted and compared with those of the free protein. Attention has been paid to investigate the dynamical aspects putatively related to the electron transfer process. In particular, the cross-correlation function between specific active site vibrations and all the other protein atom motions and the principal component analysis have been calculated in order to put into evidence dynamical correlation of some functional relevance. The results are discussed also in connection with related experiments.
DOI: 10.1016/s0301-4622(03)00156-x
PubMed: 14556901
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pubmed:14556901Le document en format XML
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<author><name sortKey="Bizzarri, Anna Rita" sort="Bizzarri, Anna Rita" uniqKey="Bizzarri A" first="Anna Rita" last="Bizzarri">Anna Rita Bizzarri</name>
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<country xml:lang="fr">Italie</country>
<wicri:regionArea>Unita' INFM, Dipartimento di Scienze Ambientali, Universita' della Tuscia, I-01100, Viterbo</wicri:regionArea>
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<author><name sortKey="Costantini, Giulio" sort="Costantini, Giulio" uniqKey="Costantini G" first="Giulio" last="Costantini">Giulio Costantini</name>
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<author><name sortKey="Cannistraro, Salvatore" sort="Cannistraro, Salvatore" uniqKey="Cannistraro S" first="Salvatore" last="Cannistraro">Salvatore Cannistraro</name>
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<series><title level="j">Biophysical chemistry</title>
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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Absorption (MeSH)</term>
<term>Binding Sites (MeSH)</term>
<term>Computer Simulation (MeSH)</term>
<term>Copper (metabolism)</term>
<term>Gold (chemistry)</term>
<term>Models, Molecular (MeSH)</term>
<term>Mutation (genetics)</term>
<term>Plastocyanin (chemistry)</term>
<term>Plastocyanin (genetics)</term>
<term>Plastocyanin (metabolism)</term>
<term>Protein Structure, Tertiary (MeSH)</term>
</keywords>
<keywords scheme="KwdFr" xml:lang="fr"><term>Absorption (MeSH)</term>
<term>Cuivre (métabolisme)</term>
<term>Modèles moléculaires (MeSH)</term>
<term>Mutation (génétique)</term>
<term>Or (composition chimique)</term>
<term>Plastocyanine (composition chimique)</term>
<term>Plastocyanine (génétique)</term>
<term>Plastocyanine (métabolisme)</term>
<term>Simulation numérique (MeSH)</term>
<term>Sites de fixation (MeSH)</term>
<term>Structure tertiaire des protéines (MeSH)</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Gold</term>
<term>Plastocyanin</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="genetics" xml:lang="en"><term>Plastocyanin</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="metabolism" xml:lang="en"><term>Copper</term>
<term>Plastocyanin</term>
</keywords>
<keywords scheme="MESH" qualifier="composition chimique" xml:lang="fr"><term>Or</term>
<term>Plastocyanine</term>
</keywords>
<keywords scheme="MESH" qualifier="genetics" xml:lang="en"><term>Mutation</term>
</keywords>
<keywords scheme="MESH" qualifier="génétique" xml:lang="fr"><term>Mutation</term>
<term>Plastocyanine</term>
</keywords>
<keywords scheme="MESH" qualifier="métabolisme" xml:lang="fr"><term>Cuivre</term>
<term>Plastocyanine</term>
</keywords>
<keywords scheme="MESH" xml:lang="en"><term>Absorption</term>
<term>Binding Sites</term>
<term>Computer Simulation</term>
<term>Models, Molecular</term>
<term>Protein Structure, Tertiary</term>
</keywords>
<keywords scheme="MESH" xml:lang="fr"><term>Absorption</term>
<term>Modèles moléculaires</term>
<term>Simulation numérique</term>
<term>Sites de fixation</term>
<term>Structure tertiaire des protéines</term>
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<front><div type="abstract" xml:lang="en">MD simulation of plastocyanin, an electron transfer protein, adsorbed onto a gold surface, has been performed for 10 ns. Starting from the crystallographic structure of a poplar plastocyanin mutant engineered with the insertion of a disulfide bridge, the protein has been anchored to a gold substrate modeled by a cluster of three layers in the Au<111> configuration. A number of significant structural and dynamical properties of the protein molecule, covalently bound through either one or two sulfur atoms to the gold surface, has been extracted and compared with those of the free protein. Attention has been paid to investigate the dynamical aspects putatively related to the electron transfer process. In particular, the cross-correlation function between specific active site vibrations and all the other protein atom motions and the principal component analysis have been calculated in order to put into evidence dynamical correlation of some functional relevance. The results are discussed also in connection with related experiments.</div>
</front>
</TEI>
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<DateCompleted><Year>2004</Year>
<Month>07</Month>
<Day>23</Day>
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<DateRevised><Year>2019</Year>
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<PubDate><Year>2003</Year>
<Month>Nov</Month>
<Day>01</Day>
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<Title>Biophysical chemistry</Title>
<ISOAbbreviation>Biophys Chem</ISOAbbreviation>
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<ArticleTitle>MD simulation of a plastocyanin mutant adsorbed onto a gold surface.</ArticleTitle>
<Pagination><MedlinePgn>111-23</MedlinePgn>
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<Abstract><AbstractText>MD simulation of plastocyanin, an electron transfer protein, adsorbed onto a gold surface, has been performed for 10 ns. Starting from the crystallographic structure of a poplar plastocyanin mutant engineered with the insertion of a disulfide bridge, the protein has been anchored to a gold substrate modeled by a cluster of three layers in the Au<111> configuration. A number of significant structural and dynamical properties of the protein molecule, covalently bound through either one or two sulfur atoms to the gold surface, has been extracted and compared with those of the free protein. Attention has been paid to investigate the dynamical aspects putatively related to the electron transfer process. In particular, the cross-correlation function between specific active site vibrations and all the other protein atom motions and the principal component analysis have been calculated in order to put into evidence dynamical correlation of some functional relevance. The results are discussed also in connection with related experiments.</AbstractText>
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<AuthorList CompleteYN="Y"><Author ValidYN="Y"><LastName>Bizzarri</LastName>
<ForeName>Anna Rita</ForeName>
<Initials>AR</Initials>
<AffiliationInfo><Affiliation>Unita' INFM, Dipartimento di Scienze Ambientali, Universita' della Tuscia, I-01100, Viterbo, Italy. bizzarri@unitus.it</Affiliation>
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<MeshHeading><DescriptorName UI="D003300" MajorTopicYN="N">Copper</DescriptorName>
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