Computational Advances in Structural Biology

Abstract

Biomolecules are responsible for core biological functions, and the characterization of their structure and dynamics is crucial to understanding their functional mechanisms; however, experiments do not always provide high-resolution structural information. The exploration of molecular motions by simulation approaches has provided significant insights into biomolecules’ structure, function, and dynamics. Therefore, hybrid and integrative modeling methods that combine computational molecular mechanics simulations with experimental data at lower resolution have been developed to describe the structure and dynamics of biomolecules. I will discuss some of our developments to extract dynamics of biomolecules from 2-dimensional experimental data obtained from cryo-electron microscopy and atomic force microscopy.