Coupling Coarse-Grained to Fine-Grained Models via Hamiltonian Replica Exchange

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The energy landscape of biomolecular systems contains many local minima that are separated by high energy barriers. Sampling this landscape in molecular dynamics simulations is a challenging task and often requires the use of enhanced sampling techniques. Here, we increase the sampling efficiency by coupling the fine-grained (FG) GROMOS force field to the coarse-grained (CG) Martini force field via the Hamiltonian replica exchange method (HREM). We tested the efficiency of this procedure using a lutein/octane system. In traditional simulations, cis-trans transitions of lutein are barely observed due to the high energy barrier separating these states. However, many of these transitions are sampled with our HREM scheme. The proposed method offers new possibilities for enhanced sampling of biomolecular conformations, making use of CG models without compromising the accuracy of the FG model.

Original languageEnglish
JournalJournal of Chemical Theory and Computation
Volume16
Issue number8
Pages (from-to)5313-5322
Number of pages10
ISSN1549-9618
DOIs
Publication statusPublished - 11 Aug 2020
Externally publishedYes

    Research areas

  • MOLECULAR-DYNAMICS, BIOMOLECULAR SIMULATION, FORCE-FIELD, RESOLUTION, ALGORITHM, SYSTEMS

ID: 316753337