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.
| Identifer | oai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:85908 |
| Date | 09 June 2023 |
| Creators | Christiansen, Henrik, Weigel, Martin, Janke, Wolfhard |
| Publisher | IOP Publishing |
| Source Sets | Hochschulschriftenserver (HSSS) der SLUB Dresden |
| Language | English |
| Detected Language | English |
| Type | info:eu-repo/semantics/publishedVersion, doc-type:article, info:eu-repo/semantics/article, doc-type:Text |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | 012006 |
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