The role of hydrogen bonds in an aqueous solution of acetylsalicylic acid: a molecular dynamics simulation study View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2011-10

AUTHORS

Maria Cristina Donnamaria, Juan Roberto de Xammar Oro

ABSTRACT

This work focuses on the role of the dynamic hydrogen bonds (HB) formed in an aqueous solution of aspirin using molecular dynamics simulation. The statistics reveal the existence of internal HB that inhibit the rotational movements of the acetyl and the carboxylic acid groups, forcing the molecule to adopt a closed conformer structure in water, and playing an important role in stabilizing this conformation. More... »

PAGES

2485-2490

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00894-010-0930-2

DOI

http://dx.doi.org/10.1007/s00894-010-0930-2

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1045418580

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/21193940


Indexing Status Check whether this publication has been indexed by Scopus and Web Of Science using the SN Indexing Status Tool
Incoming Citations Browse incoming citations for this publication using opencitations.net

JSON-LD is the canonical representation for SciGraph data.

TIP: You can open this SciGraph record using an external JSON-LD service: JSON-LD Playground Google SDTT

[
  {
    "@context": "https://springernature.github.io/scigraph/jsonld/sgcontext.json", 
    "about": [
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/0306", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Physical Chemistry (incl. Structural)", 
        "type": "DefinedTerm"
      }, 
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/03", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Chemical Sciences", 
        "type": "DefinedTerm"
      }, 
      {
        "inDefinedTermSet": "https://www.nlm.nih.gov/mesh/", 
        "name": "Aspirin", 
        "type": "DefinedTerm"
      }, 
      {
        "inDefinedTermSet": "https://www.nlm.nih.gov/mesh/", 
        "name": "Hydrogen Bonding", 
        "type": "DefinedTerm"
      }, 
      {
        "inDefinedTermSet": "https://www.nlm.nih.gov/mesh/", 
        "name": "Molecular Dynamics Simulation", 
        "type": "DefinedTerm"
      }, 
      {
        "inDefinedTermSet": "https://www.nlm.nih.gov/mesh/", 
        "name": "Solutions", 
        "type": "DefinedTerm"
      }, 
      {
        "inDefinedTermSet": "https://www.nlm.nih.gov/mesh/", 
        "name": "Vacuum", 
        "type": "DefinedTerm"
      }, 
      {
        "inDefinedTermSet": "https://www.nlm.nih.gov/mesh/", 
        "name": "Water", 
        "type": "DefinedTerm"
      }
    ], 
    "author": [
      {
        "affiliation": {
          "alternateName": "Comisi\u00f3n de Investigaciones Cient\u00edficas", 
          "id": "https://www.grid.ac/institutes/grid.452362.4", 
          "name": [
            "Instituto de Fisica de L\u00edquidos y Sistemas Biol\u00f3gicos (IFLYSIB)\u2013CONICET-UNLP-CICPBA, CICPBA, C.C. 565, B1900BTE, La Plata, Argentina"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Donnamaria", 
        "givenName": "Maria Cristina", 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Instituto de Fisica de Liquidos y Sistemas Biologicos", 
          "id": "https://www.grid.ac/institutes/grid.472566.4", 
          "name": [
            "Instituto de Fisica de L\u00edquidos y Sistemas Biol\u00f3gicos (IFLYSIB)\u2013CONICET-UNLP-CICPBA, CONICET, C.C. 565, B1900BTE, La Plata, Argentina"
          ], 
          "type": "Organization"
        }, 
        "familyName": "de Xammar Oro", 
        "givenName": "Juan Roberto", 
        "id": "sg:person.0606437665.96", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0606437665.96"
        ], 
        "type": "Person"
      }
    ], 
    "citation": [
      {
        "id": "https://doi.org/10.1080/08927029608022356", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1012557977"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/s0301-0104(99)00391-2", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1024538175"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/j.addr.2003.10.006", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1024705011"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/0022-2860(75)85123-4", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1033328039"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/0008-6215(95)00368-1", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1034564900"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/s0166-1280(99)00026-3", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1036286105"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1016/s1093-3263(02)00119-5", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1048203349"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1039/ft9949002731", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1051464283"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1021/cg049922u", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1055393210"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1021/cg049922u", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1055393210"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1021/jo001241s", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1055968177"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1021/jo001241s", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1055968177"
        ], 
        "type": "CreativeWork"
      }, 
      {
        "id": "https://doi.org/10.1063/1.448118", 
        "sameAs": [
          "https://app.dimensions.ai/details/publication/pub.1058026138"
        ], 
        "type": "CreativeWork"
      }
    ], 
    "datePublished": "2011-10", 
    "datePublishedReg": "2011-10-01", 
    "description": "This work focuses on the role of the dynamic hydrogen bonds (HB) formed in an aqueous solution of aspirin using molecular dynamics simulation. The statistics reveal the existence of internal HB that inhibit the rotational movements of the acetyl and the carboxylic acid groups, forcing the molecule to adopt a closed conformer structure in water, and playing an important role in stabilizing this conformation.", 
    "genre": "research_article", 
    "id": "sg:pub.10.1007/s00894-010-0930-2", 
    "inLanguage": [
      "en"
    ], 
    "isAccessibleForFree": false, 
    "isPartOf": [
      {
        "id": "sg:journal.1118122", 
        "issn": [
          "1610-2940", 
          "0948-5023"
        ], 
        "name": "Journal of Molecular Modeling", 
        "type": "Periodical"
      }, 
      {
        "issueNumber": "10", 
        "type": "PublicationIssue"
      }, 
      {
        "type": "PublicationVolume", 
        "volumeNumber": "17"
      }
    ], 
    "name": "The role of hydrogen bonds in an aqueous solution of acetylsalicylic acid: a molecular dynamics simulation study", 
    "pagination": "2485-2490", 
    "productId": [
      {
        "name": "readcube_id", 
        "type": "PropertyValue", 
        "value": [
          "d859472b1f5f914e9161c379eff4612a4875f74c827dea0a6b09cd4cb2eb67a7"
        ]
      }, 
      {
        "name": "pubmed_id", 
        "type": "PropertyValue", 
        "value": [
          "21193940"
        ]
      }, 
      {
        "name": "nlm_unique_id", 
        "type": "PropertyValue", 
        "value": [
          "9806569"
        ]
      }, 
      {
        "name": "doi", 
        "type": "PropertyValue", 
        "value": [
          "10.1007/s00894-010-0930-2"
        ]
      }, 
      {
        "name": "dimensions_id", 
        "type": "PropertyValue", 
        "value": [
          "pub.1045418580"
        ]
      }
    ], 
    "sameAs": [
      "https://doi.org/10.1007/s00894-010-0930-2", 
      "https://app.dimensions.ai/details/publication/pub.1045418580"
    ], 
    "sdDataset": "articles", 
    "sdDatePublished": "2019-04-11T01:00", 
    "sdLicense": "https://scigraph.springernature.com/explorer/license/", 
    "sdPublisher": {
      "name": "Springer Nature - SN SciGraph project", 
      "type": "Organization"
    }, 
    "sdSource": "s3://com-uberresearch-data-dimensions-target-20181106-alternative/cleanup/v134/2549eaecd7973599484d7c17b260dba0a4ecb94b/merge/v9/a6c9fde33151104705d4d7ff012ea9563521a3ce/jats-lookup/v90/0000000001_0000000264/records_8697_00000483.jsonl", 
    "type": "ScholarlyArticle", 
    "url": "http://link.springer.com/10.1007/s00894-010-0930-2"
  }
]
 

Download the RDF metadata as:  json-ld nt turtle xml License info

HOW TO GET THIS DATA PROGRAMMATICALLY:

JSON-LD is a popular format for linked data which is fully compatible with JSON.

curl -H 'Accept: application/ld+json' 'https://scigraph.springernature.com/pub.10.1007/s00894-010-0930-2'

N-Triples is a line-based linked data format ideal for batch operations.

curl -H 'Accept: application/n-triples' 'https://scigraph.springernature.com/pub.10.1007/s00894-010-0930-2'

Turtle is a human-readable linked data format.

curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/s00894-010-0930-2'

RDF/XML is a standard XML format for linked data.

curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/s00894-010-0930-2'


 

This table displays all metadata directly associated to this object as RDF triples.

135 TRIPLES      21 PREDICATES      46 URIs      27 LITERALS      15 BLANK NODES

Subject Predicate Object
1 sg:pub.10.1007/s00894-010-0930-2 schema:about N0119018c8cc14d4dac088407a614cce4
2 N2b0652996da547698ad3d0709b732a7d
3 N725e973a50924907bf51212b59db43be
4 N98f3ebcb01b44267809316f132b0c5f1
5 Nb2f9f3950280407e9ca1ddfa4a534090
6 Nc1fbf0fdfb65466b93c3c2e44f80e681
7 anzsrc-for:03
8 anzsrc-for:0306
9 schema:author Nce4a54335b5d451fa252db849480d055
10 schema:citation https://doi.org/10.1016/0008-6215(95)00368-1
11 https://doi.org/10.1016/0022-2860(75)85123-4
12 https://doi.org/10.1016/j.addr.2003.10.006
13 https://doi.org/10.1016/s0166-1280(99)00026-3
14 https://doi.org/10.1016/s0301-0104(99)00391-2
15 https://doi.org/10.1016/s1093-3263(02)00119-5
16 https://doi.org/10.1021/cg049922u
17 https://doi.org/10.1021/jo001241s
18 https://doi.org/10.1039/ft9949002731
19 https://doi.org/10.1063/1.448118
20 https://doi.org/10.1080/08927029608022356
21 schema:datePublished 2011-10
22 schema:datePublishedReg 2011-10-01
23 schema:description This work focuses on the role of the dynamic hydrogen bonds (HB) formed in an aqueous solution of aspirin using molecular dynamics simulation. The statistics reveal the existence of internal HB that inhibit the rotational movements of the acetyl and the carboxylic acid groups, forcing the molecule to adopt a closed conformer structure in water, and playing an important role in stabilizing this conformation.
24 schema:genre research_article
25 schema:inLanguage en
26 schema:isAccessibleForFree false
27 schema:isPartOf N1443a7dfc2ec48f48e6abb3812f1b5d1
28 N430156f32cce482fa2d2f65fc2af69ee
29 sg:journal.1118122
30 schema:name The role of hydrogen bonds in an aqueous solution of acetylsalicylic acid: a molecular dynamics simulation study
31 schema:pagination 2485-2490
32 schema:productId N2260cdbe2a15436aae3a023a3e37f660
33 N5ef58d92f6ee42e898ed873ed03c1293
34 N68d495ced4b44d3da4973f8a9274dd3e
35 N820d1926906f4eb38052b61c4fc1148e
36 Ndfb2736b5ba244579c301afbc4819f3b
37 schema:sameAs https://app.dimensions.ai/details/publication/pub.1045418580
38 https://doi.org/10.1007/s00894-010-0930-2
39 schema:sdDatePublished 2019-04-11T01:00
40 schema:sdLicense https://scigraph.springernature.com/explorer/license/
41 schema:sdPublisher N38eaa64d3b79488da5c56c3b7892c3e6
42 schema:url http://link.springer.com/10.1007/s00894-010-0930-2
43 sgo:license sg:explorer/license/
44 sgo:sdDataset articles
45 rdf:type schema:ScholarlyArticle
46 N0119018c8cc14d4dac088407a614cce4 schema:inDefinedTermSet https://www.nlm.nih.gov/mesh/
47 schema:name Water
48 rdf:type schema:DefinedTerm
49 N1443a7dfc2ec48f48e6abb3812f1b5d1 schema:issueNumber 10
50 rdf:type schema:PublicationIssue
51 N2260cdbe2a15436aae3a023a3e37f660 schema:name doi
52 schema:value 10.1007/s00894-010-0930-2
53 rdf:type schema:PropertyValue
54 N2b0652996da547698ad3d0709b732a7d schema:inDefinedTermSet https://www.nlm.nih.gov/mesh/
55 schema:name Solutions
56 rdf:type schema:DefinedTerm
57 N38eaa64d3b79488da5c56c3b7892c3e6 schema:name Springer Nature - SN SciGraph project
58 rdf:type schema:Organization
59 N430156f32cce482fa2d2f65fc2af69ee schema:volumeNumber 17
60 rdf:type schema:PublicationVolume
61 N5ef58d92f6ee42e898ed873ed03c1293 schema:name dimensions_id
62 schema:value pub.1045418580
63 rdf:type schema:PropertyValue
64 N68d495ced4b44d3da4973f8a9274dd3e schema:name nlm_unique_id
65 schema:value 9806569
66 rdf:type schema:PropertyValue
67 N6d823a221df34b74944c59ca99a7ef17 rdf:first sg:person.0606437665.96
68 rdf:rest rdf:nil
69 N725e973a50924907bf51212b59db43be schema:inDefinedTermSet https://www.nlm.nih.gov/mesh/
70 schema:name Molecular Dynamics Simulation
71 rdf:type schema:DefinedTerm
72 N820d1926906f4eb38052b61c4fc1148e schema:name readcube_id
73 schema:value d859472b1f5f914e9161c379eff4612a4875f74c827dea0a6b09cd4cb2eb67a7
74 rdf:type schema:PropertyValue
75 N93717eab921c4ae68d92b1ef506f363b schema:affiliation https://www.grid.ac/institutes/grid.452362.4
76 schema:familyName Donnamaria
77 schema:givenName Maria Cristina
78 rdf:type schema:Person
79 N98f3ebcb01b44267809316f132b0c5f1 schema:inDefinedTermSet https://www.nlm.nih.gov/mesh/
80 schema:name Hydrogen Bonding
81 rdf:type schema:DefinedTerm
82 Nb2f9f3950280407e9ca1ddfa4a534090 schema:inDefinedTermSet https://www.nlm.nih.gov/mesh/
83 schema:name Aspirin
84 rdf:type schema:DefinedTerm
85 Nc1fbf0fdfb65466b93c3c2e44f80e681 schema:inDefinedTermSet https://www.nlm.nih.gov/mesh/
86 schema:name Vacuum
87 rdf:type schema:DefinedTerm
88 Nce4a54335b5d451fa252db849480d055 rdf:first N93717eab921c4ae68d92b1ef506f363b
89 rdf:rest N6d823a221df34b74944c59ca99a7ef17
90 Ndfb2736b5ba244579c301afbc4819f3b schema:name pubmed_id
91 schema:value 21193940
92 rdf:type schema:PropertyValue
93 anzsrc-for:03 schema:inDefinedTermSet anzsrc-for:
94 schema:name Chemical Sciences
95 rdf:type schema:DefinedTerm
96 anzsrc-for:0306 schema:inDefinedTermSet anzsrc-for:
97 schema:name Physical Chemistry (incl. Structural)
98 rdf:type schema:DefinedTerm
99 sg:journal.1118122 schema:issn 0948-5023
100 1610-2940
101 schema:name Journal of Molecular Modeling
102 rdf:type schema:Periodical
103 sg:person.0606437665.96 schema:affiliation https://www.grid.ac/institutes/grid.472566.4
104 schema:familyName de Xammar Oro
105 schema:givenName Juan Roberto
106 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0606437665.96
107 rdf:type schema:Person
108 https://doi.org/10.1016/0008-6215(95)00368-1 schema:sameAs https://app.dimensions.ai/details/publication/pub.1034564900
109 rdf:type schema:CreativeWork
110 https://doi.org/10.1016/0022-2860(75)85123-4 schema:sameAs https://app.dimensions.ai/details/publication/pub.1033328039
111 rdf:type schema:CreativeWork
112 https://doi.org/10.1016/j.addr.2003.10.006 schema:sameAs https://app.dimensions.ai/details/publication/pub.1024705011
113 rdf:type schema:CreativeWork
114 https://doi.org/10.1016/s0166-1280(99)00026-3 schema:sameAs https://app.dimensions.ai/details/publication/pub.1036286105
115 rdf:type schema:CreativeWork
116 https://doi.org/10.1016/s0301-0104(99)00391-2 schema:sameAs https://app.dimensions.ai/details/publication/pub.1024538175
117 rdf:type schema:CreativeWork
118 https://doi.org/10.1016/s1093-3263(02)00119-5 schema:sameAs https://app.dimensions.ai/details/publication/pub.1048203349
119 rdf:type schema:CreativeWork
120 https://doi.org/10.1021/cg049922u schema:sameAs https://app.dimensions.ai/details/publication/pub.1055393210
121 rdf:type schema:CreativeWork
122 https://doi.org/10.1021/jo001241s schema:sameAs https://app.dimensions.ai/details/publication/pub.1055968177
123 rdf:type schema:CreativeWork
124 https://doi.org/10.1039/ft9949002731 schema:sameAs https://app.dimensions.ai/details/publication/pub.1051464283
125 rdf:type schema:CreativeWork
126 https://doi.org/10.1063/1.448118 schema:sameAs https://app.dimensions.ai/details/publication/pub.1058026138
127 rdf:type schema:CreativeWork
128 https://doi.org/10.1080/08927029608022356 schema:sameAs https://app.dimensions.ai/details/publication/pub.1012557977
129 rdf:type schema:CreativeWork
130 https://www.grid.ac/institutes/grid.452362.4 schema:alternateName Comisión de Investigaciones Científicas
131 schema:name Instituto de Fisica de Líquidos y Sistemas Biológicos (IFLYSIB)–CONICET-UNLP-CICPBA, CICPBA, C.C. 565, B1900BTE, La Plata, Argentina
132 rdf:type schema:Organization
133 https://www.grid.ac/institutes/grid.472566.4 schema:alternateName Instituto de Fisica de Liquidos y Sistemas Biologicos
134 schema:name Instituto de Fisica de Líquidos y Sistemas Biológicos (IFLYSIB)–CONICET-UNLP-CICPBA, CONICET, C.C. 565, B1900BTE, La Plata, Argentina
135 rdf:type schema:Organization
 




Preview window. Press ESC to close (or click here)


...