UCLA

Protein crystallization is a central activity in the pharmaceutical industry which is currently estimated to be over a \$1 trillion per year industry. Despite extensive experimental and theoretical work on understanding protein structure and function, there is a lack of a systematic framework that relies on fundamental understanding of the nucleation and growth mechanisms of protein crystals at the microscopic level and utilizes such information to model and operate protein batch crystallization processes at the macroscopic level. Motivated by these considerations, this dissertation is focused on developing a hierarchical and computationally tractable approach to: (a) elucidate the equilibrium fluid-fluid and fluid-solid phase diagrams of globular proteins via coarse-graining techniques, equilibrium Monte Carlo (MC) simulations, and finite-size scaling theory, (b) model crystal growth and morphology via kinetic Monte Carlo (kMC) simulations in order to deduce microscopically consistent rate laws, and (c) use these microscopic rate laws on the macroscale in order to model and control batch crystallization processes.