A fundamental challenge in describing the motion of nanopoarticles in biological systems is the substantial mismatches in length and time scales between the many components in this milieu. The resolution of such mismatches requires new approaches in the representations of all the components and the equations of motion propagating them. For example, the structure of coarse-grained particles is known to be recoverable from models with bounded potentials such as the penetrable sphere model or more complicated soft-interaction models. The stochastic hard collision model allows us to effectively capture the structure arising from a corresponding soft-particle model while allowing for the computational efficiency arising from hard-particle models. The efficiency of the SHC model provides an alternative to fine-grained solvent models for the characterization of the motion or reactions of finer-grained solutes. It is also dynamically consistent in the sense that it provides correct dynamics at coarse-grained time-scales in correspondence to the underlying fine-grained trajectories.

Dynamical consistency from the bottom up and the top down

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.