CBE Seminar: Gul Zerze

“Order, disorder and asymmetry in biomolecular structure and assembly: a computational perspective”

Biological function relies on a large, intricate set of molecular interactions, which are mainly
consequences of biomolecular structures and assembly. Accordingly, a fundamental understanding of
structural order in biomolecules is an important aspect in the development of therapeutics for the
effective treatment of human disease, and in the fabrication of bio-nanodevices. Computer
simulations with reliable models and state-of-the-art sampling techniques offer a powerful means
for the kinetic and thermodynamic characterization of structural order, and the transition between
order and disorder in biomolecular structures. In this talk, I will discuss the quantification and
characterization of structural order and disorder in biomolecules, using advanced-sampling
simulations. Three cases will be considered, in all systems with atomic-level resolution: i)
protein folding near surfaces, ii) intrinsically disordered proteins in bulk solution, iii) the
relationship between chiral perturbations and folding. Environmental perturbations, such as the
introduction of surfaces, can be used to control order-disorder transitions, while intrinsic
perturbations, such as amino acid mutations and chiral inversions, are sensitive tuning parameters
for structural order. I will also discuss the implications and some possible applications of these studies.

Gul Zerze Flyer