Past Event: Babuška Forum

Biomolecular Modeling: Applications and Development

Pengyu Ren, Associate Professor, Biomedical Engineering, UT Austin

Abstract

Biomolecules such as proteins and nucleic acids have well-defined structures which are the basis for their specific recognition and functions. Based on the physicochemical principles of atomic forces, molecular mechanics models have been developed to simulate the structure, dynamics and interactions of biomolecules, which allows us to understand the molecular mechanism of biological processes and to potentially engineer new molecules to interact with or mimic biomolecules in nature. As application examples, I will discuss some of our computational work related to protein kinases and inhibitor design. In addition, I will introduce our effort to develop rigorous physical models for treating electrostatic interactions in biomolecules, which represents one of the challenges in achieving chemical accuracy in molecule modeling and design. -- Pengyu Ren, PhD Associate Professor of Biomedical Engineering William J. Murray Jr. Fellow in Engineering #4 University of Texas at Austin 107 W Dean Keeton St., BME 5.202M (C0800), Austin, TX 78712 (512) 232-1832 | https://faculty.engr.utexas.edu/ren