Molecular dynamics simulation studies of caffeine aggregation in aqueous solution.
Identifieur interne : 002475 ( Main/Merge ); précédent : 002474; suivant : 002476Molecular dynamics simulation studies of caffeine aggregation in aqueous solution.
Auteurs : Letizia Tavagnacco [Italie] ; Udo Schnupf ; Philip E. Mason ; Marie-Louise Saboungi ; Attilio Cesàro ; John W. BradySource :
- The journal of physical chemistry. B [ 1520-5207 ] ; 2011.
Descripteurs français
- KwdFr :
- MESH :
English descriptors
- KwdEn :
- MESH :
- chemical , chemistry : Caffeine, Water.
- Molecular Dynamics Simulation, Temperature, Thermodynamics.
Abstract
Molecular dynamics simulations were carried out on a system of eight independent caffeine molecules in a periodic box of water at 300 K, representing a solution near the solubility limit for caffeine at room temperature, using a newly developed CHARMM-type force field for caffeine in water. Simulations were also conducted for single caffeine molecules in water using two different water models (TIP3P and TIP4P). Water was found to structure in a complex fashion around the planar caffeine molecules, which was not sensitive to the water model used. As expected, extensive aggregation of the caffeine molecules was observed, with the molecules stacking their flat faces against one another like coins, with their methylene groups staggered to avoid steric clashes. A dynamic equilibrum was observed between large n-mers, including stacks with all eight solute molecules, and smaller clusters, with the calculated osmotic coefficient being in acceptable agreement with the experimental value. The insensitivity of the results to water model and the congruence with experimental thermodynamic data suggest that the observed stacking interactions are a realistic representation of the actual association mechanism in aqueous caffeine solutions.
DOI: 10.1021/jp2021352
PubMed: 21812485
Links toward previous steps (curation, corpus...)
- to stream PubMed, to step Corpus: 001E54
- to stream PubMed, to step Curation: 001E54
- to stream PubMed, to step Checkpoint: 001D65
- to stream Ncbi, to step Merge: 000879
- to stream Ncbi, to step Curation: 000879
- to stream Ncbi, to step Checkpoint: 000879
Links to Exploration step
pubmed:21812485Le document en format XML
<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Molecular dynamics simulation studies of caffeine aggregation in aqueous solution.</title>
<author><name sortKey="Tavagnacco, Letizia" sort="Tavagnacco, Letizia" uniqKey="Tavagnacco L" first="Letizia" last="Tavagnacco">Letizia Tavagnacco</name>
<affiliation wicri:level="1"><nlm:affiliation>Department of Life Sciences, University of Trieste, 34127 Trieste, Italy.</nlm:affiliation>
<country xml:lang="fr">Italie</country>
<wicri:regionArea>Department of Life Sciences, University of Trieste, 34127 Trieste</wicri:regionArea>
<wicri:noRegion>34127 Trieste</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Schnupf, Udo" sort="Schnupf, Udo" uniqKey="Schnupf U" first="Udo" last="Schnupf">Udo Schnupf</name>
</author>
<author><name sortKey="Mason, Philip E" sort="Mason, Philip E" uniqKey="Mason P" first="Philip E" last="Mason">Philip E. Mason</name>
</author>
<author><name sortKey="Saboungi, Marie Louise" sort="Saboungi, Marie Louise" uniqKey="Saboungi M" first="Marie-Louise" last="Saboungi">Marie-Louise Saboungi</name>
</author>
<author><name sortKey="Cesaro, Attilio" sort="Cesaro, Attilio" uniqKey="Cesaro A" first="Attilio" last="Cesàro">Attilio Cesàro</name>
</author>
<author><name sortKey="Brady, John W" sort="Brady, John W" uniqKey="Brady J" first="John W" last="Brady">John W. Brady</name>
</author>
</titleStmt>
<publicationStmt><idno type="wicri:source">PubMed</idno>
<date when="2011">2011</date>
<idno type="RBID">pubmed:21812485</idno>
<idno type="pmid">21812485</idno>
<idno type="doi">10.1021/jp2021352</idno>
<idno type="wicri:Area/PubMed/Corpus">001E54</idno>
<idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Corpus" wicri:corpus="PubMed">001E54</idno>
<idno type="wicri:Area/PubMed/Curation">001E54</idno>
<idno type="wicri:explorRef" wicri:stream="PubMed" wicri:step="Curation">001E54</idno>
<idno type="wicri:Area/PubMed/Checkpoint">001D65</idno>
<idno type="wicri:explorRef" wicri:stream="Checkpoint" wicri:step="PubMed">001D65</idno>
<idno type="wicri:Area/Ncbi/Merge">000879</idno>
<idno type="wicri:Area/Ncbi/Curation">000879</idno>
<idno type="wicri:Area/Ncbi/Checkpoint">000879</idno>
<idno type="wicri:Area/Main/Merge">002475</idno>
</publicationStmt>
<sourceDesc><biblStruct><analytic><title xml:lang="en">Molecular dynamics simulation studies of caffeine aggregation in aqueous solution.</title>
<author><name sortKey="Tavagnacco, Letizia" sort="Tavagnacco, Letizia" uniqKey="Tavagnacco L" first="Letizia" last="Tavagnacco">Letizia Tavagnacco</name>
<affiliation wicri:level="1"><nlm:affiliation>Department of Life Sciences, University of Trieste, 34127 Trieste, Italy.</nlm:affiliation>
<country xml:lang="fr">Italie</country>
<wicri:regionArea>Department of Life Sciences, University of Trieste, 34127 Trieste</wicri:regionArea>
<wicri:noRegion>34127 Trieste</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Schnupf, Udo" sort="Schnupf, Udo" uniqKey="Schnupf U" first="Udo" last="Schnupf">Udo Schnupf</name>
</author>
<author><name sortKey="Mason, Philip E" sort="Mason, Philip E" uniqKey="Mason P" first="Philip E" last="Mason">Philip E. Mason</name>
</author>
<author><name sortKey="Saboungi, Marie Louise" sort="Saboungi, Marie Louise" uniqKey="Saboungi M" first="Marie-Louise" last="Saboungi">Marie-Louise Saboungi</name>
</author>
<author><name sortKey="Cesaro, Attilio" sort="Cesaro, Attilio" uniqKey="Cesaro A" first="Attilio" last="Cesàro">Attilio Cesàro</name>
</author>
<author><name sortKey="Brady, John W" sort="Brady, John W" uniqKey="Brady J" first="John W" last="Brady">John W. Brady</name>
</author>
</analytic>
<series><title level="j">The journal of physical chemistry. B</title>
<idno type="eISSN">1520-5207</idno>
<imprint><date when="2011" type="published">2011</date>
</imprint>
</series>
</biblStruct>
</sourceDesc>
</fileDesc>
<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Caffeine (chemistry)</term>
<term>Molecular Dynamics Simulation</term>
<term>Temperature</term>
<term>Thermodynamics</term>
<term>Water (chemistry)</term>
</keywords>
<keywords scheme="KwdFr" xml:lang="fr"><term>Caféine ()</term>
<term>Eau ()</term>
<term>Simulation de dynamique moléculaire</term>
<term>Température</term>
<term>Thermodynamique</term>
</keywords>
<keywords scheme="MESH" type="chemical" qualifier="chemistry" xml:lang="en"><term>Caffeine</term>
<term>Water</term>
</keywords>
<keywords scheme="MESH" xml:lang="en"><term>Molecular Dynamics Simulation</term>
<term>Temperature</term>
<term>Thermodynamics</term>
</keywords>
<keywords scheme="MESH" xml:lang="fr"><term>Caféine</term>
<term>Eau</term>
<term>Simulation de dynamique moléculaire</term>
<term>Température</term>
<term>Thermodynamique</term>
</keywords>
</textClass>
</profileDesc>
</teiHeader>
<front><div type="abstract" xml:lang="en">Molecular dynamics simulations were carried out on a system of eight independent caffeine molecules in a periodic box of water at 300 K, representing a solution near the solubility limit for caffeine at room temperature, using a newly developed CHARMM-type force field for caffeine in water. Simulations were also conducted for single caffeine molecules in water using two different water models (TIP3P and TIP4P). Water was found to structure in a complex fashion around the planar caffeine molecules, which was not sensitive to the water model used. As expected, extensive aggregation of the caffeine molecules was observed, with the molecules stacking their flat faces against one another like coins, with their methylene groups staggered to avoid steric clashes. A dynamic equilibrum was observed between large n-mers, including stacks with all eight solute molecules, and smaller clusters, with the calculated osmotic coefficient being in acceptable agreement with the experimental value. The insensitivity of the results to water model and the congruence with experimental thermodynamic data suggest that the observed stacking interactions are a realistic representation of the actual association mechanism in aqueous caffeine solutions.</div>
</front>
</TEI>
</record>
Pour manipuler ce document sous Unix (Dilib)
EXPLOR_STEP=$WICRI_ROOT/Sante/explor/MersV1/Data/Main/Merge
HfdSelect -h $EXPLOR_STEP/biblio.hfd -nk 002475 | SxmlIndent | more
Ou
HfdSelect -h $EXPLOR_AREA/Data/Main/Merge/biblio.hfd -nk 002475 | SxmlIndent | more
Pour mettre un lien sur cette page dans le réseau Wicri
{{Explor lien |wiki= Sante |area= MersV1 |flux= Main |étape= Merge |type= RBID |clé= pubmed:21812485 |texte= Molecular dynamics simulation studies of caffeine aggregation in aqueous solution. }}
Pour générer des pages wiki
HfdIndexSelect -h $EXPLOR_AREA/Data/Main/Merge/RBID.i -Sk "pubmed:21812485" \ | HfdSelect -Kh $EXPLOR_AREA/Data/Main/Merge/biblio.hfd \ | NlmPubMed2Wicri -a MersV1
![]() | This area was generated with Dilib version V0.6.33. | ![]() |