Structure, Energetics, and Spectroscopy of Models for Enzyme Cofactors View Full Text


Ontology type: schema:Chapter     


Chapter Info

DATE

2003

AUTHORS

Johannes Neugebauer , Markus Reiher , Bernd A. Hess

ABSTRACT

In this work we describe the determination of structure, energetics, and spectroscopy of metal complexes which are designed to emulate the action of enzyme cofactors by methods of theoretical chemistry in combination with techniques of high performance computing. Our study focuses on biomimetic metal complexes related to nitrogenase activity, which are characterized by two metal centres (typically Fe and Ru) in a sulfur-rich first coordination sphere. More... »

PAGES

163-175

Book

TITLE

High Performance Computing in Science and Engineering, Munich 2002

ISBN

978-3-642-62446-9
978-3-642-55526-8

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/978-3-642-55526-8_14

DOI

http://dx.doi.org/10.1007/978-3-642-55526-8_14

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1042861648


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/2008/03", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Chemical Sciences", 
        "type": "DefinedTerm"
      }, 
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/0302", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Inorganic Chemistry", 
        "type": "DefinedTerm"
      }, 
      {
        "id": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/0307", 
        "inDefinedTermSet": "http://purl.org/au-research/vocabulary/anzsrc-for/2008/", 
        "name": "Theoretical and Computational Chemistry", 
        "type": "DefinedTerm"
      }
    ], 
    "author": [
      {
        "affiliation": {
          "alternateName": "Lehrstuhl f\u00fcr Theoretische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, Egerlandstra\u00dfe 3, 91058, Erlangen, Germany", 
          "id": "http://www.grid.ac/institutes/grid.5330.5", 
          "name": [
            "Lehrstuhl f\u00fcr Theoretische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, Egerlandstra\u00dfe 3, 91058, Erlangen, Germany"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Neugebauer", 
        "givenName": "Johannes", 
        "id": "sg:person.01316400771.37", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01316400771.37"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Lehrstuhl f\u00fcr Theoretische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, Egerlandstra\u00dfe 3, 91058, Erlangen, Germany", 
          "id": "http://www.grid.ac/institutes/grid.5330.5", 
          "name": [
            "Lehrstuhl f\u00fcr Theoretische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, Egerlandstra\u00dfe 3, 91058, Erlangen, Germany"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Reiher", 
        "givenName": "Markus", 
        "id": "sg:person.01265561117.03", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01265561117.03"
        ], 
        "type": "Person"
      }, 
      {
        "affiliation": {
          "alternateName": "Lehrstuhl f\u00fcr Theoretische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, Egerlandstra\u00dfe 3, 91058, Erlangen, Germany", 
          "id": "http://www.grid.ac/institutes/grid.5330.5", 
          "name": [
            "Lehrstuhl f\u00fcr Theoretische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, Egerlandstra\u00dfe 3, 91058, Erlangen, Germany"
          ], 
          "type": "Organization"
        }, 
        "familyName": "Hess", 
        "givenName": "Bernd A.", 
        "id": "sg:person.0715672344.54", 
        "sameAs": [
          "https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0715672344.54"
        ], 
        "type": "Person"
      }
    ], 
    "datePublished": "2003", 
    "datePublishedReg": "2003-01-01", 
    "description": "In this work we describe the determination of structure, energetics, and spectroscopy of metal complexes which are designed to emulate the action of enzyme cofactors by methods of theoretical chemistry in combination with techniques of high performance computing. Our study focuses on biomimetic metal complexes related to nitrogenase activity, which are characterized by two metal centres (typically Fe and Ru) in a sulfur-rich first coordination sphere.", 
    "editor": [
      {
        "familyName": "Wagner", 
        "givenName": "Siegfried", 
        "type": "Person"
      }, 
      {
        "familyName": "Bode", 
        "givenName": "Arndt", 
        "type": "Person"
      }, 
      {
        "familyName": "Hanke", 
        "givenName": "Werner", 
        "type": "Person"
      }, 
      {
        "familyName": "Durst", 
        "givenName": "Franz", 
        "type": "Person"
      }
    ], 
    "genre": "chapter", 
    "id": "sg:pub.10.1007/978-3-642-55526-8_14", 
    "inLanguage": "en", 
    "isAccessibleForFree": false, 
    "isPartOf": {
      "isbn": [
        "978-3-642-62446-9", 
        "978-3-642-55526-8"
      ], 
      "name": "High Performance Computing in Science and Engineering, Munich 2002", 
      "type": "Book"
    }, 
    "keywords": [
      "metal complexes", 
      "biomimetic metal complexes", 
      "first coordination sphere", 
      "determination of structure", 
      "enzyme cofactor", 
      "metal center", 
      "coordination sphere", 
      "theoretical chemistry", 
      "spectroscopy", 
      "complexes", 
      "energetics", 
      "chemistry", 
      "cofactor", 
      "structure", 
      "determination", 
      "sphere", 
      "activity", 
      "method", 
      "technique", 
      "work", 
      "combination", 
      "center", 
      "study", 
      "action", 
      "nitrogenase activity", 
      "model", 
      "high-performance computing", 
      "performance computing", 
      "computing"
    ], 
    "name": "Structure, Energetics, and Spectroscopy of Models for Enzyme Cofactors", 
    "pagination": "163-175", 
    "productId": [
      {
        "name": "dimensions_id", 
        "type": "PropertyValue", 
        "value": [
          "pub.1042861648"
        ]
      }, 
      {
        "name": "doi", 
        "type": "PropertyValue", 
        "value": [
          "10.1007/978-3-642-55526-8_14"
        ]
      }
    ], 
    "publisher": {
      "name": "Springer Nature", 
      "type": "Organisation"
    }, 
    "sameAs": [
      "https://doi.org/10.1007/978-3-642-55526-8_14", 
      "https://app.dimensions.ai/details/publication/pub.1042861648"
    ], 
    "sdDataset": "chapters", 
    "sdDatePublished": "2022-06-01T22:35", 
    "sdLicense": "https://scigraph.springernature.com/explorer/license/", 
    "sdPublisher": {
      "name": "Springer Nature - SN SciGraph project", 
      "type": "Organization"
    }, 
    "sdSource": "s3://com-springernature-scigraph/baseset/20220601/entities/gbq_results/chapter/chapter_424.jsonl", 
    "type": "Chapter", 
    "url": "https://doi.org/10.1007/978-3-642-55526-8_14"
  }
]
 

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.10.1007/978-3-642-55526-8_14'

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

curl -H 'Accept: application/n-triples' 'https://scigraph.springernature.com/pub.10.1007/978-3-642-55526-8_14'

Turtle is a human-readable linked data format.

curl -H 'Accept: text/turtle' 'https://scigraph.springernature.com/pub.10.1007/978-3-642-55526-8_14'

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

curl -H 'Accept: application/rdf+xml' 'https://scigraph.springernature.com/pub.10.1007/978-3-642-55526-8_14'


 

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

122 TRIPLES      23 PREDICATES      56 URIs      48 LITERALS      7 BLANK NODES

Subject Predicate Object
1 sg:pub.10.1007/978-3-642-55526-8_14 schema:about anzsrc-for:03
2 anzsrc-for:0302
3 anzsrc-for:0307
4 schema:author N1852e802e4e844f3ae8351e6e396556b
5 schema:datePublished 2003
6 schema:datePublishedReg 2003-01-01
7 schema:description In this work we describe the determination of structure, energetics, and spectroscopy of metal complexes which are designed to emulate the action of enzyme cofactors by methods of theoretical chemistry in combination with techniques of high performance computing. Our study focuses on biomimetic metal complexes related to nitrogenase activity, which are characterized by two metal centres (typically Fe and Ru) in a sulfur-rich first coordination sphere.
8 schema:editor Naf73e6350e73407d8221c8fff17a3ed9
9 schema:genre chapter
10 schema:inLanguage en
11 schema:isAccessibleForFree false
12 schema:isPartOf N00ab363c4b304b99bbf63334d2f7026c
13 schema:keywords action
14 activity
15 biomimetic metal complexes
16 center
17 chemistry
18 cofactor
19 combination
20 complexes
21 computing
22 coordination sphere
23 determination
24 determination of structure
25 energetics
26 enzyme cofactor
27 first coordination sphere
28 high-performance computing
29 metal center
30 metal complexes
31 method
32 model
33 nitrogenase activity
34 performance computing
35 spectroscopy
36 sphere
37 structure
38 study
39 technique
40 theoretical chemistry
41 work
42 schema:name Structure, Energetics, and Spectroscopy of Models for Enzyme Cofactors
43 schema:pagination 163-175
44 schema:productId N1588526a3b584704a561f10baa5cf88c
45 Nc2a620cd9c504d22a8b9e6b410004c5d
46 schema:publisher Ne5f95b1392894eceb9524cd606142989
47 schema:sameAs https://app.dimensions.ai/details/publication/pub.1042861648
48 https://doi.org/10.1007/978-3-642-55526-8_14
49 schema:sdDatePublished 2022-06-01T22:35
50 schema:sdLicense https://scigraph.springernature.com/explorer/license/
51 schema:sdPublisher Ned8193e92e854f65b56bad9d87461fb3
52 schema:url https://doi.org/10.1007/978-3-642-55526-8_14
53 sgo:license sg:explorer/license/
54 sgo:sdDataset chapters
55 rdf:type schema:Chapter
56 N00ab363c4b304b99bbf63334d2f7026c schema:isbn 978-3-642-55526-8
57 978-3-642-62446-9
58 schema:name High Performance Computing in Science and Engineering, Munich 2002
59 rdf:type schema:Book
60 N1588526a3b584704a561f10baa5cf88c schema:name doi
61 schema:value 10.1007/978-3-642-55526-8_14
62 rdf:type schema:PropertyValue
63 N1852e802e4e844f3ae8351e6e396556b rdf:first sg:person.01316400771.37
64 rdf:rest Nc1dd3cd90c64479aaa19bc10299c989b
65 N2f84243450974a248819037d753ea2a2 schema:familyName Wagner
66 schema:givenName Siegfried
67 rdf:type schema:Person
68 N33ee3bf637794263a51efa48f0ebdebf rdf:first Ndfbfba608402490c8c8a19983bc6d2a4
69 rdf:rest N5b025339812646f2bafe246a72262f82
70 N3aacde2254664eb7ac7b20dc7fc0ec45 schema:familyName Durst
71 schema:givenName Franz
72 rdf:type schema:Person
73 N5b025339812646f2bafe246a72262f82 rdf:first N3aacde2254664eb7ac7b20dc7fc0ec45
74 rdf:rest rdf:nil
75 N8fcd42fb95414d898a3ffaee3bfe2657 rdf:first Nda3d12e614354ba4abfce6fc155e9631
76 rdf:rest N33ee3bf637794263a51efa48f0ebdebf
77 Naf73e6350e73407d8221c8fff17a3ed9 rdf:first N2f84243450974a248819037d753ea2a2
78 rdf:rest N8fcd42fb95414d898a3ffaee3bfe2657
79 Nc1dd3cd90c64479aaa19bc10299c989b rdf:first sg:person.01265561117.03
80 rdf:rest Ne83eb87ebc9c426b9c6527135b6efb69
81 Nc2a620cd9c504d22a8b9e6b410004c5d schema:name dimensions_id
82 schema:value pub.1042861648
83 rdf:type schema:PropertyValue
84 Nda3d12e614354ba4abfce6fc155e9631 schema:familyName Bode
85 schema:givenName Arndt
86 rdf:type schema:Person
87 Ndfbfba608402490c8c8a19983bc6d2a4 schema:familyName Hanke
88 schema:givenName Werner
89 rdf:type schema:Person
90 Ne5f95b1392894eceb9524cd606142989 schema:name Springer Nature
91 rdf:type schema:Organisation
92 Ne83eb87ebc9c426b9c6527135b6efb69 rdf:first sg:person.0715672344.54
93 rdf:rest rdf:nil
94 Ned8193e92e854f65b56bad9d87461fb3 schema:name Springer Nature - SN SciGraph project
95 rdf:type schema:Organization
96 anzsrc-for:03 schema:inDefinedTermSet anzsrc-for:
97 schema:name Chemical Sciences
98 rdf:type schema:DefinedTerm
99 anzsrc-for:0302 schema:inDefinedTermSet anzsrc-for:
100 schema:name Inorganic Chemistry
101 rdf:type schema:DefinedTerm
102 anzsrc-for:0307 schema:inDefinedTermSet anzsrc-for:
103 schema:name Theoretical and Computational Chemistry
104 rdf:type schema:DefinedTerm
105 sg:person.01265561117.03 schema:affiliation grid-institutes:grid.5330.5
106 schema:familyName Reiher
107 schema:givenName Markus
108 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01265561117.03
109 rdf:type schema:Person
110 sg:person.01316400771.37 schema:affiliation grid-institutes:grid.5330.5
111 schema:familyName Neugebauer
112 schema:givenName Johannes
113 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.01316400771.37
114 rdf:type schema:Person
115 sg:person.0715672344.54 schema:affiliation grid-institutes:grid.5330.5
116 schema:familyName Hess
117 schema:givenName Bernd A.
118 schema:sameAs https://app.dimensions.ai/discover/publication?and_facet_researcher=ur.0715672344.54
119 rdf:type schema:Person
120 grid-institutes:grid.5330.5 schema:alternateName Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstraße 3, 91058, Erlangen, Germany
121 schema:name Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstraße 3, 91058, Erlangen, Germany
122 rdf:type schema:Organization
 




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


...