Hybrid Monte Carlo with adaptive temperature in a mixed canonical ensemble: efficient conformational analysis of RNA
Abstract: "A hybrid Monte Carlo method with adaptive temperature choice is presented, which exactly generates the distribution of a mixed-canonical ensemble composed of two canonical ensembles at low and high temperature. The analysis of resulting Markov chains with the reweighting technique sh...
Gespeichert in:
| Hauptverfasser: | , , |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Berlin
Konrad-Zuse-Zentrum für Informationstechnik
1997
|
| Schriftenreihe: | Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin
1997,67 |
| Schlagworte: | |
| Zusammenfassung: | Abstract: "A hybrid Monte Carlo method with adaptive temperature choice is presented, which exactly generates the distribution of a mixed-canonical ensemble composed of two canonical ensembles at low and high temperature. The analysis of resulting Markov chains with the reweighting technique shows an efficient sampling of the canonical distribution at low temperature, whereas the high temperature component facilitates conformational transitions, which allows shorter simulation times. The algorithm was tested by comparing analytical and numerical results for the small n-butane molecule before simulations were performed for a triribonucleotide. Sampling the complex multi-minima energy landscape of this small RNA segment, we observe enforced crossing of energy barriers." |
| Beschreibung: | 15 S. Ill., graph. Darst. |
Internformat
MARC
| LEADER | 00000nam a2200000 cb4500 | ||
|---|---|---|---|
| 001 | BV017190013 | ||
| 003 | DE-604 | ||
| 005 | 20031006 | ||
| 007 | t | ||
| 008 | 030604s1997 |||| 00||| eng d | ||
| 035 | |a (OCoLC)39980968 | ||
| 035 | |a (DE-599)BVBBV017190013 | ||
| 040 | |a DE-604 |b ger |e rakwb | ||
| 041 | 0 | |a eng | |
| 049 | |a DE-703 | ||
| 084 | |a SS 4777 |0 (DE-625)143522: |2 rvk | ||
| 100 | 1 | |a Fischer, Alexander |e Verfasser |4 aut | |
| 245 | 1 | 0 | |a Hybrid Monte Carlo with adaptive temperature in a mixed canonical ensemble |b efficient conformational analysis of RNA |c Alexander Fischer ; Frank Cordes ; Christof Schütte |
| 264 | 1 | |a Berlin |b Konrad-Zuse-Zentrum für Informationstechnik |c 1997 | |
| 300 | |a 15 S. Ill., graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
| 337 | |b n |2 rdamedia | ||
| 338 | |b nc |2 rdacarrier | ||
| 490 | 1 | |a Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin |v 1997,67 | |
| 520 | 3 | |a Abstract: "A hybrid Monte Carlo method with adaptive temperature choice is presented, which exactly generates the distribution of a mixed-canonical ensemble composed of two canonical ensembles at low and high temperature. The analysis of resulting Markov chains with the reweighting technique shows an efficient sampling of the canonical distribution at low temperature, whereas the high temperature component facilitates conformational transitions, which allows shorter simulation times. The algorithm was tested by comparing analytical and numerical results for the small n-butane molecule before simulations were performed for a triribonucleotide. Sampling the complex multi-minima energy landscape of this small RNA segment, we observe enforced crossing of energy barriers." | |
| 650 | 4 | |a Canonical correlation (Statistics) | |
| 650 | 4 | |a Markov processes | |
| 650 | 4 | |a Monte Carlo method | |
| 650 | 4 | |a RNA | |
| 700 | 1 | |a Cordes, Frank |e Verfasser |4 aut | |
| 700 | 1 | |a Schütte, Christof |d 1966- |e Verfasser |0 (DE-588)1049564030 |4 aut | |
| 810 | 2 | |a Konrad-Zuse-Zentrum für Informationstechnik Berlin |t Preprint SC |v 1997,67 |w (DE-604)BV004801715 |9 1997,67 | |
| 999 | |a oai:aleph.bib-bvb.de:BVB01-010360930 | ||
Datensatz im Suchindex
| _version_ | 1804130046524260352 |
|---|---|
| any_adam_object | |
| author | Fischer, Alexander Cordes, Frank Schütte, Christof 1966- |
| author_GND | (DE-588)1049564030 |
| author_facet | Fischer, Alexander Cordes, Frank Schütte, Christof 1966- |
| author_role | aut aut aut |
| author_sort | Fischer, Alexander |
| author_variant | a f af f c fc c s cs |
| building | Verbundindex |
| bvnumber | BV017190013 |
| classification_rvk | SS 4777 |
| ctrlnum | (OCoLC)39980968 (DE-599)BVBBV017190013 |
| discipline | Informatik |
| format | Book |
| fullrecord | <?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>02128nam a2200361 cb4500</leader><controlfield tag="001">BV017190013</controlfield><controlfield tag="003">DE-604</controlfield><controlfield tag="005">20031006 </controlfield><controlfield tag="007">t</controlfield><controlfield tag="008">030604s1997 |||| 00||| eng d</controlfield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(OCoLC)39980968</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-599)BVBBV017190013</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-604</subfield><subfield code="b">ger</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1="0" ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="049" ind1=" " ind2=" "><subfield code="a">DE-703</subfield></datafield><datafield tag="084" ind1=" " ind2=" "><subfield code="a">SS 4777</subfield><subfield code="0">(DE-625)143522:</subfield><subfield code="2">rvk</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Fischer, Alexander</subfield><subfield code="e">Verfasser</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Hybrid Monte Carlo with adaptive temperature in a mixed canonical ensemble</subfield><subfield code="b">efficient conformational analysis of RNA</subfield><subfield code="c">Alexander Fischer ; Frank Cordes ; Christof Schütte</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="a">Berlin</subfield><subfield code="b">Konrad-Zuse-Zentrum für Informationstechnik</subfield><subfield code="c">1997</subfield></datafield><datafield tag="300" ind1=" " ind2=" "><subfield code="a">15 S. Ill., graph. Darst.</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="b">n</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="b">nc</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="490" ind1="1" ind2=" "><subfield code="a">Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin</subfield><subfield code="v">1997,67</subfield></datafield><datafield tag="520" ind1="3" ind2=" "><subfield code="a">Abstract: "A hybrid Monte Carlo method with adaptive temperature choice is presented, which exactly generates the distribution of a mixed-canonical ensemble composed of two canonical ensembles at low and high temperature. The analysis of resulting Markov chains with the reweighting technique shows an efficient sampling of the canonical distribution at low temperature, whereas the high temperature component facilitates conformational transitions, which allows shorter simulation times. The algorithm was tested by comparing analytical and numerical results for the small n-butane molecule before simulations were performed for a triribonucleotide. Sampling the complex multi-minima energy landscape of this small RNA segment, we observe enforced crossing of energy barriers."</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Canonical correlation (Statistics)</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Markov processes</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Monte Carlo method</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">RNA</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Cordes, Frank</subfield><subfield code="e">Verfasser</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Schütte, Christof</subfield><subfield code="d">1966-</subfield><subfield code="e">Verfasser</subfield><subfield code="0">(DE-588)1049564030</subfield><subfield code="4">aut</subfield></datafield><datafield tag="810" ind1="2" ind2=" "><subfield code="a">Konrad-Zuse-Zentrum für Informationstechnik Berlin</subfield><subfield code="t">Preprint SC</subfield><subfield code="v">1997,67</subfield><subfield code="w">(DE-604)BV004801715</subfield><subfield code="9">1997,67</subfield></datafield><datafield tag="999" ind1=" " ind2=" "><subfield code="a">oai:aleph.bib-bvb.de:BVB01-010360930</subfield></datafield></record></collection> |
| id | DE-604.BV017190013 |
| illustrated | Not Illustrated |
| indexdate | 2024-07-09T19:14:48Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-010360930 |
| oclc_num | 39980968 |
| open_access_boolean | |
| owner | DE-703 |
| owner_facet | DE-703 |
| physical | 15 S. Ill., graph. Darst. |
| publishDate | 1997 |
| publishDateSearch | 1997 |
| publishDateSort | 1997 |
| publisher | Konrad-Zuse-Zentrum für Informationstechnik |
| record_format | marc |
| series2 | Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin |
| spelling | Fischer, Alexander Verfasser aut Hybrid Monte Carlo with adaptive temperature in a mixed canonical ensemble efficient conformational analysis of RNA Alexander Fischer ; Frank Cordes ; Christof Schütte Berlin Konrad-Zuse-Zentrum für Informationstechnik 1997 15 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin 1997,67 Abstract: "A hybrid Monte Carlo method with adaptive temperature choice is presented, which exactly generates the distribution of a mixed-canonical ensemble composed of two canonical ensembles at low and high temperature. The analysis of resulting Markov chains with the reweighting technique shows an efficient sampling of the canonical distribution at low temperature, whereas the high temperature component facilitates conformational transitions, which allows shorter simulation times. The algorithm was tested by comparing analytical and numerical results for the small n-butane molecule before simulations were performed for a triribonucleotide. Sampling the complex multi-minima energy landscape of this small RNA segment, we observe enforced crossing of energy barriers." Canonical correlation (Statistics) Markov processes Monte Carlo method RNA Cordes, Frank Verfasser aut Schütte, Christof 1966- Verfasser (DE-588)1049564030 aut Konrad-Zuse-Zentrum für Informationstechnik Berlin Preprint SC 1997,67 (DE-604)BV004801715 1997,67 |
| spellingShingle | Fischer, Alexander Cordes, Frank Schütte, Christof 1966- Hybrid Monte Carlo with adaptive temperature in a mixed canonical ensemble efficient conformational analysis of RNA Canonical correlation (Statistics) Markov processes Monte Carlo method RNA |
| title | Hybrid Monte Carlo with adaptive temperature in a mixed canonical ensemble efficient conformational analysis of RNA |
| title_auth | Hybrid Monte Carlo with adaptive temperature in a mixed canonical ensemble efficient conformational analysis of RNA |
| title_exact_search | Hybrid Monte Carlo with adaptive temperature in a mixed canonical ensemble efficient conformational analysis of RNA |
| title_full | Hybrid Monte Carlo with adaptive temperature in a mixed canonical ensemble efficient conformational analysis of RNA Alexander Fischer ; Frank Cordes ; Christof Schütte |
| title_fullStr | Hybrid Monte Carlo with adaptive temperature in a mixed canonical ensemble efficient conformational analysis of RNA Alexander Fischer ; Frank Cordes ; Christof Schütte |
| title_full_unstemmed | Hybrid Monte Carlo with adaptive temperature in a mixed canonical ensemble efficient conformational analysis of RNA Alexander Fischer ; Frank Cordes ; Christof Schütte |
| title_short | Hybrid Monte Carlo with adaptive temperature in a mixed canonical ensemble |
| title_sort | hybrid monte carlo with adaptive temperature in a mixed canonical ensemble efficient conformational analysis of rna |
| title_sub | efficient conformational analysis of RNA |
| topic | Canonical correlation (Statistics) Markov processes Monte Carlo method RNA |
| topic_facet | Canonical correlation (Statistics) Markov processes Monte Carlo method RNA |
| volume_link | (DE-604)BV004801715 |
| work_keys_str_mv | AT fischeralexander hybridmontecarlowithadaptivetemperatureinamixedcanonicalensembleefficientconformationalanalysisofrna AT cordesfrank hybridmontecarlowithadaptivetemperatureinamixedcanonicalensembleefficientconformationalanalysisofrna AT schuttechristof hybridmontecarlowithadaptivetemperatureinamixedcanonicalensembleefficientconformationalanalysisofrna |