Schmidt, Michael ; Schroeder, Indra ; Bauer, Daniel ; Thiel, Gerhard ; Hamacher, Kay (2021)
Inferring functional units in ion channel pores via relative entropy.
In: European biophysics journal : EBJ, 50 (1)
doi: 10.1007/s00249-020-01480-7
Artikel, Bibliographie
Dies ist die neueste Version dieses Eintrags.
Kurzbeschreibung (Abstract)
Coarse-grained protein models approximate the first-principle physical potentials. Among those modeling approaches, the relative entropy framework yields promising and physically sound results, in which a mapping from the target protein structure and dynamics to a model is defined and subsequently adjusted by an entropy minimization of the model parameters. Minimization of the relative entropy is equivalent to maximization of the likelihood of reproduction of (configurational ensemble) observations by the model. In this study, we extend the relative entropy minimization procedure beyond parameter fitting by a second optimization level, which identifies the optimal mapping to a (dimension-reduced) topology. We consider anisotropic network models of a diverse set of ion channels and assess our findings by comparison to experimental results.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2021 |
| Autor(en): | Schmidt, Michael ; Schroeder, Indra ; Bauer, Daniel ; Thiel, Gerhard ; Hamacher, Kay |
| Art des Eintrags: | Bibliographie |
| Titel: | Inferring functional units in ion channel pores via relative entropy |
| Sprache: | Englisch |
| Publikationsjahr: | 1 Februar 2021 |
| Verlag: | Springer International Publishing |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | European biophysics journal : EBJ |
| Jahrgang/Volume einer Zeitschrift: | 50 |
| (Heft-)Nummer: | 1 |
| DOI: | 10.1007/s00249-020-01480-7 |
| Zugehörige Links: | |
| Kurzbeschreibung (Abstract): | Coarse-grained protein models approximate the first-principle physical potentials. Among those modeling approaches, the relative entropy framework yields promising and physically sound results, in which a mapping from the target protein structure and dynamics to a model is defined and subsequently adjusted by an entropy minimization of the model parameters. Minimization of the relative entropy is equivalent to maximization of the likelihood of reproduction of (configurational ensemble) observations by the model. In this study, we extend the relative entropy minimization procedure beyond parameter fitting by a second optimization level, which identifies the optimal mapping to a (dimension-reduced) topology. We consider anisotropic network models of a diverse set of ion channels and assess our findings by comparison to experimental results. |
| ID-Nummer: | pmid:33523249 |
| Fachbereich(e)/-gebiet(e): | 10 Fachbereich Biologie 10 Fachbereich Biologie > Plant Membrane Biophyscis (am 20.12.23 umbenannt in Biologie der Algen und Protozoen) 10 Fachbereich Biologie > Computational Biology and Simulation |
| Hinterlegungsdatum: | 09 Feb 2021 06:33 |
| Letzte Änderung: | 04 Sep 2024 05:33 |
| PPN: | |
| Export: | |
| Suche nach Titel in: | TUfind oder in Google |
Verfügbare Versionen dieses Eintrags
-
Inferring functional units in ion channel pores via relative entropy. (deposited 03 Sep 2024 13:51)
- Inferring functional units in ion channel pores via relative entropy. (deposited 09 Feb 2021 06:33) [Gegenwärtig angezeigt]
 |
Frage zum Eintrag |
Optionen (nur für Redakteure)
 |
Redaktionelle Details anzeigen |
Drucken
Impressum