Biology concerns the structure, function, and evolution of living organisms. It underwent a dramatic transformation from macroscopic to microscopic in the 1960s and assumed an omics dimension around the dawn of the millennium. Our inability to prevent and control the COVID-19 outbreak reveals our stunning lack of understanding of the rules of life. The intricate complexity and the high dimensionality of biological systems are some of the major obstacles in biological science. I will discuss the development of modern mathematical tools for understanding biomolecular systems. We devise differential geometry, algebraic topology, algebraic topology, and spectral graph for quantitative analysis, characterization, representation, and description of biomolecular data. Paired with machine learning, including deep learning, mathematical representations are constructed to decipher biomolecular structure-function relationships, which are the holy grail of molecular biology and biophysics. We demonstrate this approach for drug discovery.

Mathematical representations of biomolecules

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.