Open AccessSimulating Met-Enkephalin With Population Annealing Molecular Dynamics
Author(s) -
Henrik Christiansen,
Martin Weigel,
Wolfhard Janke
Publication year - 2022
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2241/1/012006
Subject(s) - molecular dynamics , thermalisation , statistical physics , radius of gyration , potential energy , population , simulated annealing , force field (fiction) , physics , computer science , classical mechanics , algorithm , thermodynamics , polymer , quantum mechanics , demography , nuclear magnetic resonance , sociology
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.