PoplarV1, Main, Exploration, bibRecord, 004420

MD simulation of a plastocyanin mutant adsorbed onto a gold surface.

Identifieur interne : 004420 ( Main/Exploration ); précédent : 004419; suivant : 004421

MD simulation of a plastocyanin mutant adsorbed onto a gold surface.

Auteurs : Anna Rita Bizzarri [Italie] ; Giulio Costantini ; Salvatore Cannistraro

Source :

Biophysical chemistry [ 0301-4622 ] ; 2003.

RBID : pubmed:14556901

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 :
- Absorption (MeSH), Binding Sites (MeSH), Computer Simulation (MeSH), Copper (metabolism), Gold (chemistry), Models, Molecular (MeSH), Mutation (genetics), Plastocyanin (chemistry), Plastocyanin (genetics), Plastocyanin (metabolism), Protein Structure, Tertiary (MeSH).
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

Affiliations:

Italie

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Le 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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<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>
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<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>
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</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>
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<term>Plastocyanine</term>
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<term>Plastocyanine</term>
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<term>Binding Sites</term>
<term>Computer Simulation</term>
<term>Models, Molecular</term>
<term>Protein Structure, Tertiary</term>
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<term>Modèles moléculaires</term>
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<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>
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<DateCompleted><Year>2004</Year>
<Month>07</Month>
<Day>23</Day>
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<DateRevised><Year>2019</Year>
<Month>09</Month>
<Day>01</Day>
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<Issue>2</Issue>
<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>
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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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MD simulation of a plastocyanin mutant adsorbed onto a gold surface.

MD simulation of a plastocyanin mutant adsorbed onto a gold surface.

Source :

Descripteurs français

English descriptors

Abstract

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

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

Pour mettre un lien sur cette page dans le réseau Wicri

Pour générer des pages wiki