Adaptive Resolution Simulation of MARTINI Solvents

Citation (APA 7)

Zavadlav, J., Melo, M. N., Cunha, A. V., De Vries, A. H., Marrink, S. J., & Praprotnik, M. (2014). Adaptive resolution simulation of MARTINI solvents. Journal of Chemical Theory and Computation, 10(6), 2591-2598.

Abstract

We present adaptive resolution molecular dynamics simulations of aqueous and apolar solvents using coarse-grained molecular models that are compatible with the MARTINI force field. As representatives of both classes of solvents we have chosen liquid water and butane, respectively, at ambient temperature. The solvent molecules change their resolution back and forth between the atomistic and coarse-grained representations according to their positions in the system. The difficulties that arise from coupling to a coarse-grained model with a multimolecule mapping, for example, 4-to-1 mapping in the case of the Simple Point Charge (SPC) and MARTINI water models, could be successfully circumvented by using bundled water models. We demonstrate that the presented multiscale approach faithfully reproduces the structural and dynamical properties computed by reference fully atomistic molecular dynamics simulations. Our approach is general and can be used with any atomistic force field to be linked with the MARTINI force field.