CDS&E: Multiscale Modeling of Bimolecular Assembly on a Targeted Surface

Washington State University, Pullman WA

Investigators

Abstract

Assembly of biomolecules on a targeted surface in aqueous environment is critically important in many applications, such as targeted drug delivery, biosensing and nanofabrication. The whole process is governed by events occurring in multiple length and time scales, and is dictated by a wide range of variables such as electric field, pH value, heat and fluid flow, as well as the molecular scale entropy changes due to structural rearrangements and charge group redistributions. Limited knowledge about the communications among different scales represents the bottleneck in successful design of many applications. The objective of this award is to develop an integrated multiscale model for the process of biomolecular assembly on a targeted surface. The model will account for the molecular scale details through free energy calculations and the effects from the continuum scale variables through hydrodynamics and electrokinetic calculations. The model will allow the PI to investigate and delineate the effects from a broad range of experimentally controllable parameters across different scales. Predictions from the model will guide active design and optimization of many biomedical and engineering processes. Biomolecular assembly on a targeted surface has broad impacts on a variety of disciplines related to bio/nanotechnology, such as surface science, biomedicine, targeted drug delivery, biomolecular reorganization, contrast-based imaging, nanofabrication and environmental sciences. The results from this research will contribute by improving our fundamental understanding of the process from a multiscale perspective. The predictions from the multiscale model will lead directly to accurate and efficient strategies for procedures involving biomolecular assembly. Graduate and undergraduate students involved in this research will have opportunities to receive a unique interdisciplinary training across the mechanical engineering and bioengineering, learn the cutting-edge multiscale numerical modeling techniques, which enable them to become leaders in this field.