Pathways of the energy transfer between a mesoscopic system (e.g., macromolecule or supramolecular assembly) and a host fluid are investigated computationally. There is a broad spectrum of time scales for the various energy transfer processes, notably within the system versus dispersion into surroundings. The range of the time scales increases as the system surface-to-volume ratio decreases. Therefore, we use the slowly varying system energy as a coarse-grained variable to initiate a multiscale analysis. The result is an efficient algorithm for investigating pathways of energy distribution within a mesoscopic system and to the surroundings. Our algorithm is based on the use of Trotter factorization and notions from multiscale analysis to solve the many-atom Newtonian dynamics problem. The physical systems of interest are mesostructures immersed in a host liquid and excited via a laser pulse. Example applications include lactoferrin (10.5K atoms) and an assembly of 60 proteins of human papilloma virus arranged in a T=1 structure (424K atoms). The NVE ensemble simulations were performed with the host solution initially at room temperature. The analysis of these simulations shows how energy input can migrate to vibrational, rotational and translational modes and ultimately break noncovalently bonded protein assemblies.

Energy transfer pathways in macromolecules and supramolecular assemblies

246th National Meeting (2013)

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