We develop modeling methods that work across different scales, from detailed “ab initio” simulations—where systems are calculated from first principles at the level of individual atoms—to larger-scale models of structures formed by biological macromolecules and nanoparticles.
Particular emphasis is given to the interconnection of different levels of modeling, where, for example, a force field for molecular dynamics simulations is parametrized from ab-initio computations, and then further used to parametrize coarse-grained models for mesoscale simulations. The developed methods and associated software is used for modeling and characterization of various biomolecular and soft-matter systems.