Regensburg 2019 – wissenschaftliches Programm

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BP: Fachverband Biologische Physik

BP 1: Protein structure and dynamics

BP 1.11: Vortrag

Montag, 1. April 2019, 12:45–13:00, H4

Quantum Mechanics of Proteins in Water: The role of Plasmon-like Solute-Solvent Interactions — •Martin Stöhr and Alexandre Tkatchenko — Physics and Materials Science Research Unit, University of Luxembourg, Luxembourg

van der Waals dispersion interactions form a major component of both intra-protein and protein-water interactions. As such, they play an essential role for the spontaneous folding of proteins in aqueous environments. van der Waals forces arise from long-range electron correlation and are thus inherently quantum-mechanical and many-body in nature. Nevertheless, they are typically only treated in a phenomenological manner via pairwise potentials. Here, we employ an explicit quantum-mechanical framework based on the many-body dispersion formalism, which allows us to highlight the importance of the many-body character of dispersion interactions for protein energetics and protein-water interactions. As such, our study provides unexplored insights into the fundamental quantum-mechanics of proteins in water. In contrast to commonly used pairwise approaches, many-body dispersion effects significantly affect relative stabilities during protein folding in the gas-phase. Embedding in an aqueous environment leads to a quenching of such effects and stabilizes native conformations. Remarkably, this quenching arises from a high degree of delocalization and collectivity of protein-water dispersion interactions, which hints at an unexpected persistence of electron correlation through aqueous environments. Our findings are exemplified on several prototypical proteins, emphasizing their broad validity in the biomolecular context.