Interdependence across time and length scales is common in biology, where atomic
interactions can impact larger-scale phenomenon. Such dependence is especially true for a …

We present a flexible and efficient framework for multiscale modeling in computational
chemistry (MiMiC). It is based on a multiple-program multiple-data (MPMD) model with …

In traditional physicochemical modeling, one derives evolution equations at the
(macroscopic, coarse) scale of interest; these are used to perform a variety of tasks …

The goal of multiscale modeling in biology is to use structurally based physico-chemical
models to integrate across temporal and spatial scales of biology and thereby improve …

The appeal of multiscale modeling approaches is predicated on the promise of
combinatorial synergy. However, this promise can only be realized when distinct scales are …

Monumental, recent and rapidly continuing, improvements in the capabilities of ab initio
theoretical kinetics calculations provides reason to believe that progress in the field of …

Considerable progress has been recently achieved in the multiscale modeling of complex
biological processes. Multiscale models have now investigated the structure and dynamics …

Multiscale simulation is a promising approach for addressing a variety of real-world
engineering problems. Various mathematical approaches have been proposed to link single …

Coarse-grained molecular dynamics provides a means for simulating the assembly and the
interactions of membrane protein/lipid complexes at a reduced level of representation …

RAS is a signaling protein associated with the cell membrane that is mutated in up to 30% of
human cancers. RAS signaling has been proposed to be regulated by dynamic …