Simulating Met-Enkephalin With Population Annealing Molecular Dynamics

Henrik Christiansen, Martin Weigel, Wolfhard Janke

Research output: Contribution to journalConference articlepeer-review

1 Citation (Scopus)
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Abstract

Met-enkephalin, one of the smallest opiate peptides and an important neuro-transmitter, 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 multi-histogram 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.
Original languageEnglish
Article number012006
Number of pages7
JournalJournal of Physics: Conference Series
Volume2241
Issue number1
DOIs
Publication statusPublished - 1 Mar 2022
Event33rd Annual CSP Workshop: Recent Developments in Computer Simulation Studies in Condensed Matter Physics - Virtual
Duration: 17 Feb 202121 Mar 2021

Bibliographical note

(CC BY) Content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. Published under licence by IOP Publishing Ltd

Funder

This project was funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Grant No. 189 853 844 – SFB/TRR 102 (project B04), and further supported by the Deutsch-Franz¨osische Hochschule (DFH-UFA) through the Doctoral College “L 4” under Grant No. CDFA-02-07, the EU Marie Curie IRSES network DIONICOS under Grant No. PIRSES-GA-2013-612707, and the Leipzig Graduate School of Natural Sciences “BuildMoNa”.

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