Functional groups with unique vibrational frequencies can report unique details of on their local microenvironments in complex biomolecular systems.  My group has used a variety of such vibrational probe groups" to reveal new details of protein dynamics, protein-protein binding, and protein-lipid interactions.  While many spectra can clearly indicate a first-order, semiquantitative interpretation of the data, true physical understanding of such probe signals must be created through agreement between all-atom simulations and experiments. This presentation will outline our most recent strategies for creating physical agreement between experiment and theory via MD simulations and EFP-based vibrational frequency calculations to create simulated lineshapes.

Understanding vibrational probe signals in proteins via experiment and simulation

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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