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Adaptive resolution simulation of polarizable supramolecular coarse-grained water models

Zavadlav, J., Melo, M. N., Marrink, S. J. & Praprotnik, M., 28-Jun-2015, In : Journal of Chemical Physics. 142, 24, 8 p., 244118.

Research output: Contribution to journalArticleAcademicpeer-review

Multiscale simulations methods, such as adaptive resolution scheme, are becoming increasingly popular due to their significant computational advantages with respect to conventional atomistic simulations. For these kind of simulations, it is essential to develop accurate multiscale water models that can be used to solvate biophysical systems of interest. Recently, a 4-to-1 mapping was used to couple the bundled-simple point charge water with the MARTINI model. Here, we extend the supramolecular mapping to coarse-grained models with explicit charges. In particular, the two tested models are the polarizable water and big multiple water models associated with the MARTINI force field. As corresponding coarse-grained representations consist of several interaction sites, we couple orientational degrees of freedom of the atomistic and coarse-grained representations via a harmonic energy penalty term. This additional energy term aligns the dipole moments of both representations. We test this coupling by studying the system under applied static external electric field. We show that our approach leads to the correct reproduction of the relevant structural and dynamical properties. (C) 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.

Original languageEnglish
Article number244118
Number of pages8
JournalJournal of Chemical Physics
Volume142
Issue number24
Publication statusPublished - 28-Jun-2015

    Keywords

  • MULTISCALE SIMULATION, BIOMOLECULAR SIMULATIONS, COMPUTER-SIMULATIONS, FORCE-FIELD, SOFT MATTER, DYNAMICS, SYSTEMS

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