Molecular dynamics studies of human receptor molecule in hemagglutinin of 1918 and 2009 H1N1 influenza viruses
Identifieur interne : 000D67 ( Istex/Checkpoint ); précédent : 000D66; suivant : 000D68Molecular dynamics studies of human receptor molecule in hemagglutinin of 1918 and 2009 H1N1 influenza viruses
Auteurs : Angelina Noviani Lee [Singapour] ; Yossa Dwi Hartono [Singapour] ; Tiedong Sun [République populaire de Chine] ; Min Li Leow [Singapour] ; Xue-Wei Liu [Singapour] ; Xuri Huang [République populaire de Chine] ; Dawei Zhang [Singapour]Source :
- Journal of Molecular Modeling [ 1610-2940 ] ; 2011.
Abstract
Abstract: Molecular dynamics (MD) simulations were carried out to study the behavior of human receptor molecule in the hemagglutinin (HA) of 1918 and 2009 H1N1 influenza viruses respectively. The 2009 HA model was obtained by virtually mutating the 1918 HA crystal structure based on A/Mexico City/MCIG01/2009(H1N1) segment 4 sequence. We found that human receptor molecule has no binding preference between the 2009 HA and the 1918 HA. In addition, among the four sugar moieties in the human receptor molecule, sialic acid contributes the most to the electrostatic and non-polar interaction energy during binding. Furthermore, the hydrogen bonds between sialic acid and the surrounding residues in 1918 HA are preserved in 2009 HA. We also found that the mutated residues contribute to a more favorable binding of hemagglutinin to the human receptor molecule.
Url:
DOI: 10.1007/s00894-010-0867-5
Affiliations:
Links toward previous steps (curation, corpus...)
Links to Exploration step
ISTEX:4EA61E0E33CF1024C60CE34BEAAE51E0DD7E4F27Le document en format XML
<record><TEI wicri:istexFullTextTei="biblStruct"><teiHeader><fileDesc><titleStmt><title xml:lang="en">Molecular dynamics studies of human receptor molecule in hemagglutinin of 1918 and 2009 H1N1 influenza viruses</title><author><name sortKey="Lee, Angelina Noviani" sort="Lee, Angelina Noviani" uniqKey="Lee A" first="Angelina Noviani" last="Lee">Angelina Noviani Lee</name></author><author><name sortKey="Hartono, Yossa Dwi" sort="Hartono, Yossa Dwi" uniqKey="Hartono Y" first="Yossa Dwi" last="Hartono">Yossa Dwi Hartono</name></author><author><name sortKey="Sun, Tiedong" sort="Sun, Tiedong" uniqKey="Sun T" first="Tiedong" last="Sun">Tiedong Sun</name></author><author><name sortKey="Leow, Min Li" sort="Leow, Min Li" uniqKey="Leow M" first="Min Li" last="Leow">Min Li Leow</name></author><author><name sortKey="Liu, Xue Wei" sort="Liu, Xue Wei" uniqKey="Liu X" first="Xue-Wei" last="Liu">Xue-Wei Liu</name></author><author><name sortKey="Huang, Xuri" sort="Huang, Xuri" uniqKey="Huang X" first="Xuri" last="Huang">Xuri Huang</name></author><author><name sortKey="Zhang, Dawei" sort="Zhang, Dawei" uniqKey="Zhang D" first="Dawei" last="Zhang">Dawei Zhang</name></author></titleStmt><publicationStmt><idno type="wicri:source">ISTEX</idno><idno type="RBID">ISTEX:4EA61E0E33CF1024C60CE34BEAAE51E0DD7E4F27</idno><date when="2010" year="2010">2010</date><idno type="doi">10.1007/s00894-010-0867-5</idno><idno type="url">https://api.istex.fr/ark:/67375/VQC-NKTNHSGK-L/fulltext.pdf</idno><idno type="wicri:Area/Istex/Corpus">001319</idno><idno type="wicri:explorRef" wicri:stream="Istex" wicri:step="Corpus" wicri:corpus="ISTEX">001319</idno><idno type="wicri:Area/Istex/Curation">001319</idno><idno type="wicri:Area/Istex/Checkpoint">000D67</idno><idno type="wicri:explorRef" wicri:stream="Istex" wicri:step="Checkpoint">000D67</idno></publicationStmt><sourceDesc><biblStruct><analytic><title level="a" type="main" xml:lang="en">Molecular dynamics studies of human receptor molecule in hemagglutinin of 1918 and 2009 H1N1 influenza viruses</title><author><name sortKey="Lee, Angelina Noviani" sort="Lee, Angelina Noviani" uniqKey="Lee A" first="Angelina Noviani" last="Lee">Angelina Noviani Lee</name><affiliation wicri:level="1"><country xml:lang="fr">Singapour</country><wicri:regionArea>Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 637371, Singapore</wicri:regionArea><wicri:noRegion>Singapore</wicri:noRegion></affiliation></author><author><name sortKey="Hartono, Yossa Dwi" sort="Hartono, Yossa Dwi" uniqKey="Hartono Y" first="Yossa Dwi" last="Hartono">Yossa Dwi Hartono</name><affiliation wicri:level="1"><country xml:lang="fr">Singapour</country><wicri:regionArea>Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 637371, Singapore</wicri:regionArea><wicri:noRegion>Singapore</wicri:noRegion></affiliation></author><author><name sortKey="Sun, Tiedong" sort="Sun, Tiedong" uniqKey="Sun T" first="Tiedong" last="Sun">Tiedong Sun</name><affiliation wicri:level="4"><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun</wicri:regionArea><placeName><settlement type="city">Changchun</settlement><region type="province">Jilin</region><region type="groupement">Dongbei</region></placeName><orgName type="university">Université de Jilin</orgName></affiliation></author><author><name sortKey="Leow, Min Li" sort="Leow, Min Li" uniqKey="Leow M" first="Min Li" last="Leow">Min Li Leow</name><affiliation wicri:level="1"><country xml:lang="fr">Singapour</country><wicri:regionArea>Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 637371, Singapore</wicri:regionArea><wicri:noRegion>Singapore</wicri:noRegion></affiliation></author><author><name sortKey="Liu, Xue Wei" sort="Liu, Xue Wei" uniqKey="Liu X" first="Xue-Wei" last="Liu">Xue-Wei Liu</name><affiliation wicri:level="1"><country xml:lang="fr">Singapour</country><wicri:regionArea>Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 637371, Singapore</wicri:regionArea><wicri:noRegion>Singapore</wicri:noRegion></affiliation></author><author><name sortKey="Huang, Xuri" sort="Huang, Xuri" uniqKey="Huang X" first="Xuri" last="Huang">Xuri Huang</name><affiliation wicri:level="4"><country xml:lang="fr">République populaire de Chine</country><wicri:regionArea>State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun</wicri:regionArea><placeName><settlement type="city">Changchun</settlement><region type="province">Jilin</region><region type="groupement">Dongbei</region></placeName><orgName type="university">Université de Jilin</orgName></affiliation><affiliation wicri:level="1"><country wicri:rule="url">République populaire de Chine</country></affiliation></author><author><name sortKey="Zhang, Dawei" sort="Zhang, Dawei" uniqKey="Zhang D" first="Dawei" last="Zhang">Dawei Zhang</name><affiliation wicri:level="1"><country xml:lang="fr">Singapour</country><wicri:regionArea>Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, 637371, Singapore</wicri:regionArea><wicri:noRegion>Singapore</wicri:noRegion></affiliation><affiliation wicri:level="1"><country wicri:rule="url">Singapour</country></affiliation></author></analytic><monogr></monogr><series><title level="j" type="main">Journal of Molecular Modeling</title><title level="j" type="abbrev">J Mol Model</title><idno type="ISSN">1610-2940</idno><idno type="eISSN">0948-5023</idno><imprint><publisher ref="https://scientific-publisher.data.istex.fr/ark:/67375/H02-SWLMH5L1-1">Springer-Verlag</publisher><pubPlace>Berlin/Heidelberg</pubPlace><date type="published" when="2011">2011</date><biblScope unit="vol" from="17" to="17">17</biblScope><biblScope unit="issue" from="7" to="7">7</biblScope><biblScope unit="page" from="1635">1635</biblScope><biblScope unit="page" to="1641">1641</biblScope></imprint><idno type="ISSN">1610-2940</idno></series></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">1610-2940</idno></seriesStmt></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Abstract: Molecular dynamics (MD) simulations were carried out to study the behavior of human receptor molecule in the hemagglutinin (HA) of 1918 and 2009 H1N1 influenza viruses respectively. The 2009 HA model was obtained by virtually mutating the 1918 HA crystal structure based on A/Mexico City/MCIG01/2009(H1N1) segment 4 sequence. We found that human receptor molecule has no binding preference between the 2009 HA and the 1918 HA. In addition, among the four sugar moieties in the human receptor molecule, sialic acid contributes the most to the electrostatic and non-polar interaction energy during binding. Furthermore, the hydrogen bonds between sialic acid and the surrounding residues in 1918 HA are preserved in 2009 HA. We also found that the mutated residues contribute to a more favorable binding of hemagglutinin to the human receptor molecule.</div></front></TEI><affiliations><list><country><li>République populaire de Chine</li><li>Singapour</li></country><region><li>Dongbei</li><li>Jilin</li></region><settlement><li>Changchun</li></settlement><orgName><li>Université de Jilin</li></orgName></list><tree><country name="Singapour"><noRegion><name sortKey="Lee, Angelina Noviani" sort="Lee, Angelina Noviani" uniqKey="Lee A" first="Angelina Noviani" last="Lee">Angelina Noviani Lee</name></noRegion><name sortKey="Hartono, Yossa Dwi" sort="Hartono, Yossa Dwi" uniqKey="Hartono Y" first="Yossa Dwi" last="Hartono">Yossa Dwi Hartono</name><name sortKey="Leow, Min Li" sort="Leow, Min Li" uniqKey="Leow M" first="Min Li" last="Leow">Min Li Leow</name><name sortKey="Liu, Xue Wei" sort="Liu, Xue Wei" uniqKey="Liu X" first="Xue-Wei" last="Liu">Xue-Wei Liu</name><name sortKey="Zhang, Dawei" sort="Zhang, Dawei" uniqKey="Zhang D" first="Dawei" last="Zhang">Dawei Zhang</name><name sortKey="Zhang, Dawei" sort="Zhang, Dawei" uniqKey="Zhang D" first="Dawei" last="Zhang">Dawei Zhang</name></country><country name="République populaire de Chine"><region name="Jilin"><name sortKey="Sun, Tiedong" sort="Sun, Tiedong" uniqKey="Sun T" first="Tiedong" last="Sun">Tiedong Sun</name></region><name sortKey="Huang, Xuri" sort="Huang, Xuri" uniqKey="Huang X" first="Xuri" last="Huang">Xuri Huang</name><name sortKey="Huang, Xuri" sort="Huang, Xuri" uniqKey="Huang X" first="Xuri" last="Huang">Xuri Huang</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Sante/explor/PandemieGrippaleV1/Data/Istex/Checkpoint
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 000D67 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Istex/Checkpoint/biblio.hfd -nk 000D67 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien
|wiki= Sante
|area= PandemieGrippaleV1
|flux= Istex
|étape= Checkpoint
|type= RBID
|clé= ISTEX:4EA61E0E33CF1024C60CE34BEAAE51E0DD7E4F27
|texte= Molecular dynamics studies of human receptor molecule in hemagglutinin of 1918 and 2009 H1N1 influenza viruses
}}
| This area was generated with Dilib version V0.6.34. |  |