- Titel
- Simulating Met-Enkephalin With Population Annealing Molecular Dynamics
- Zitierfähige Url:
- https://nbn-resolving.org/urn:nbn:de:bsz:15-qucosa2-859089
- Quellenangabe
- Journal of Physics: Conference Series
Erscheinungsjahr: 2022
Jahrgang: 2241
Artikelnummer: 012006 - Erstveröffentlichung
- 2022
- Abstract (EN)
- Met-enkephalin, one of the smallest opiate peptides and an important neurotransmitter, is a widely used benchmarking problem in the field of molecular simulation. Through its range of possible low-temperature conformations separated by free-energy barriers it was previously found to be hard to thermalize using straight canonical molecular dynamics simulations. Here, we demonstrate how one can use the recently proposed population annealing molecular dynamics scheme to overcome these difficulties. We show how the use of multihistogram reweighting allows one to accurately estimate the density of states of the system and hence derive estimates such as the potential energy as quasi continuous functions of temperature. We further investigate the free-energy surface as a function of end-to-end distance and radius of-gyration and observe two distinct basins of attraction.
- Andere Ausgabe
- Link zur Erstveröffentlichung
Link: https://doi.org/10.1088/1742-6596/2241/1/012006 - Freie Schlagwörter (EN)
- Met-Enkephalin, Population Annealing, Molecular Dynamics
- Klassifikation (DDC)
- 530
- Verlag
- IOP Publishing, Bristol
- Version / Begutachtungsstatus
- publizierte Version / Verlagsversion
- URN Qucosa
- urn:nbn:de:bsz:15-qucosa2-859089
- Veröffentlichungsdatum Qucosa
- 09.06.2023
- Dokumenttyp
- Artikel
- Sprache des Dokumentes
- Englisch
- Lizenz / Rechtehinweis
CC BY 4.0