Identification of almost invariant aggregates in reversible nearly uncoupled Markov chains:
Abstract: "The topic of the present paper has been motivated by a recent computational approach to identify chemical conformations and conformational changes within molecular systems. After proper discretization, the conformations show up as almost invariant aggregates in reversible nearly unco...
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
Berlin
Konrad-Zuse-Zentrum für Informationstechnik
1998
|
| Schriftenreihe: | Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin
1998,3 |
| Schlagworte: | |
| Zusammenfassung: | Abstract: "The topic of the present paper has been motivated by a recent computational approach to identify chemical conformations and conformational changes within molecular systems. After proper discretization, the conformations show up as almost invariant aggregates in reversible nearly uncoupled Markov chains. Most of the former work on this subject treated the direct problem: given the aggregates, analyze the loose coupling in connection with the computation of the stationary distribution (aggregation/disaggregation techniques). In contrast to that the present paper focuses on the inverse problem: given the system as a whole, identify the almost invariant aggregates together with the associated transition probabilities. A rather simple and robust algorithm is suggested and illustrated by its application to the n-pentane molecule." |
| Beschreibung: | 15 S. Ill., graph. Darst. |
Internformat
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| 245 | 1 | 0 | |a Identification of almost invariant aggregates in reversible nearly uncoupled Markov chains |c Peter Deuflhard ... |
| 264 | 1 | |a Berlin |b Konrad-Zuse-Zentrum für Informationstechnik |c 1998 | |
| 300 | |a 15 S. |b Ill., graph. Darst. | ||
| 336 | |b txt |2 rdacontent | ||
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| 490 | 1 | |a Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin |v 1998,3 | |
| 520 | 3 | |a Abstract: "The topic of the present paper has been motivated by a recent computational approach to identify chemical conformations and conformational changes within molecular systems. After proper discretization, the conformations show up as almost invariant aggregates in reversible nearly uncoupled Markov chains. Most of the former work on this subject treated the direct problem: given the aggregates, analyze the loose coupling in connection with the computation of the stationary distribution (aggregation/disaggregation techniques). In contrast to that the present paper focuses on the inverse problem: given the system as a whole, identify the almost invariant aggregates together with the associated transition probabilities. A rather simple and robust algorithm is suggested and illustrated by its application to the n-pentane molecule." | |
| 650 | 4 | |a Aggregation (Chemistry) | |
| 650 | 4 | |a Markov processes | |
| 650 | 4 | |a Molecular dynamics | |
| 700 | 1 | |a Deuflhard, Peter |d 1944-2019 |e Sonstige |0 (DE-588)108205983 |4 oth | |
| 810 | 2 | |a Konrad-Zuse-Zentrum für Informationstechnik Berlin |t Preprint SC |v 1998,3 |w (DE-604)BV004801715 |9 1998,3 | |
| 999 | |a oai:aleph.bib-bvb.de:BVB01-010378561 | ||
Datensatz im Suchindex
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| any_adam_object | |
| author_GND | (DE-588)108205983 |
| building | Verbundindex |
| bvnumber | BV017221920 |
| classification_rvk | SS 4777 |
| ctrlnum | (OCoLC)39674301 (DE-599)BVBBV017221920 |
| discipline | Informatik |
| format | Book |
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| id | DE-604.BV017221920 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T19:15:12Z |
| institution | BVB |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-010378561 |
| oclc_num | 39674301 |
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| owner | DE-703 |
| owner_facet | DE-703 |
| physical | 15 S. Ill., graph. Darst. |
| publishDate | 1998 |
| publishDateSearch | 1998 |
| publishDateSort | 1998 |
| publisher | Konrad-Zuse-Zentrum für Informationstechnik |
| record_format | marc |
| series2 | Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin |
| spelling | Identification of almost invariant aggregates in reversible nearly uncoupled Markov chains Peter Deuflhard ... Berlin Konrad-Zuse-Zentrum für Informationstechnik 1998 15 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Preprint SC / Konrad-Zuse-Zentrum für Informationstechnik Berlin 1998,3 Abstract: "The topic of the present paper has been motivated by a recent computational approach to identify chemical conformations and conformational changes within molecular systems. After proper discretization, the conformations show up as almost invariant aggregates in reversible nearly uncoupled Markov chains. Most of the former work on this subject treated the direct problem: given the aggregates, analyze the loose coupling in connection with the computation of the stationary distribution (aggregation/disaggregation techniques). In contrast to that the present paper focuses on the inverse problem: given the system as a whole, identify the almost invariant aggregates together with the associated transition probabilities. A rather simple and robust algorithm is suggested and illustrated by its application to the n-pentane molecule." Aggregation (Chemistry) Markov processes Molecular dynamics Deuflhard, Peter 1944-2019 Sonstige (DE-588)108205983 oth Konrad-Zuse-Zentrum für Informationstechnik Berlin Preprint SC 1998,3 (DE-604)BV004801715 1998,3 |
| spellingShingle | Identification of almost invariant aggregates in reversible nearly uncoupled Markov chains Aggregation (Chemistry) Markov processes Molecular dynamics |
| title | Identification of almost invariant aggregates in reversible nearly uncoupled Markov chains |
| title_auth | Identification of almost invariant aggregates in reversible nearly uncoupled Markov chains |
| title_exact_search | Identification of almost invariant aggregates in reversible nearly uncoupled Markov chains |
| title_full | Identification of almost invariant aggregates in reversible nearly uncoupled Markov chains Peter Deuflhard ... |
| title_fullStr | Identification of almost invariant aggregates in reversible nearly uncoupled Markov chains Peter Deuflhard ... |
| title_full_unstemmed | Identification of almost invariant aggregates in reversible nearly uncoupled Markov chains Peter Deuflhard ... |
| title_short | Identification of almost invariant aggregates in reversible nearly uncoupled Markov chains |
| title_sort | identification of almost invariant aggregates in reversible nearly uncoupled markov chains |
| topic | Aggregation (Chemistry) Markov processes Molecular dynamics |
| topic_facet | Aggregation (Chemistry) Markov processes Molecular dynamics |
| volume_link | (DE-604)BV004801715 |
| work_keys_str_mv | AT deuflhardpeter identificationofalmostinvariantaggregatesinreversiblenearlyuncoupledmarkovchains |