Seminars

PRESENTER INFORMATION

ABSTRACT:

The specific interactions between biomolecules are essential for biological processes including cell signaling, metabolism, and immune response, as well as for applications such as drug and sensor design. By leveraging our understanding of intermolecular forces, we develop physical and machine learning-based models, algorithms, and software to enable chemically accurate predictions of molecular thermodynamics. This presentation provides an overview of the principles underlying these models, discuss their applications to drug discovery, and elucidate the physical driving forces in protein-ion interactions, including Ca2+ selectivity by calmodulins and K+ conduction in KcsA ion channels.