IBBR Seminar Series

Synthetic Molecular Evolution of Cell Penetrating Peptides

Membrane-active peptides have potential utility in many areas, including in the cellular delivery of polar compounds. Yet, despite decades of research on thousands of known examples, useful sequence-structure-function relationships are rare. Understanding of molecular mechanism is necessarily vague and descriptive, with little predictive power. This creates a significant roadblock to advances in the field. We are bypassing that roadblock with synthetic molecular evolution: iterative peptide library design and orthogonal high-throughput screening.

Biomolecular simulations using implicit solvent models

Simulations of biomolecules often use a simplified description of solvation
effects, instead of explicitly representing individual solvent molecules.
Continuum dielectric models often work well in describing the thermodynamic
aspects of aqueous solvation, but can have problems describing non-polar
solvation and the effects of specific water molecules.  Other implicit solvent
models, such as the dielectrically-consistent 3D-RISM model, go beyond
continuum dielectric descriptions and provide estimates of details of the