10.11.21 - Adnan Guzlar "Energy and Signal Transport in Proteins"

 

Energy and signal transport together encompass protein dynamics on multiple timescales ranging from picoseconds to milliseconds. To obtain a detailed understanding of these processes in real time, we prepare the systems in a nonequilibrium state via temperature-jump or photoswitching methods. We then follow the relaxation of the systems towards equilibrium. With regards to energy transport, the joint computational/experimental approach has enabled us to quantitatively account for the competition between backbone and contact transport in a small model protein [1]. Using time-resolved vibrational spectroscopy, nonequilibrium molecular dynamics simulations, and subsequent Markov state modeling, we describe the signal transport in a ligand-switched PDZ2 domain as a change in rugged free energy landscape, with a few structurally well defined states and the dynamics distributed over four decades in time [2].
 
References
 
1. Deniz and Valiño-Borau  et al. Through bonds or contacts? Mapping protein vibrational energy transfer using non-canonical amino acids. Nat Commun. 12(1):3284 2021.