Adaptive Resolution Simulation of MARTINI Solvents

作者：Zavadlav Julija; Melo Manuel N; Cunha Ana V; de Vries Alex H; Marrink Siewert J^*; Praprotnik Matej

来源：Journal of Chemical Theory and Computation, 2014, 10(6): 2591-2598.

DOI：10.1021/ct5001523

We present adaptive resolution dynamics simulations of aqueous and apolar solvents coarse-grained molecular models that are compatible with the MARTINI force field. As representatives of both classes 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.

• 出版日期2014-6