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BP: Fachverband Biologische Physik

BP 30: Protein Structure and Dynamics

BP 30.2: Vortrag

Donnerstag, 20. März 2025, 15:15–15:30, H46

Cross correlations in the Fluctuation-Dissipation Relation Reveal Solvent Friction in Hydrophobic Folding Transition — •Niklas Wolf, Viktor Klippenstein, Madhusmita Tripathy, and Nico F. A. van der Vegt — TU Darmstadt, Darmstadt, Germany

The Generalized Langevin Equation is a powerful tool for modeling and understanding the conformational dynamics of molecules in solution. However, recent works[1] have demonstrated that for these kinds of applications, the usual fluctuation-dissipation relation connecting the statistics of the random force to the memory kernel could contain a cross-correlation term. This raises the question of how the memory kernel should be extracted from simulation data and if a naive approach via the Volterra equations even gives a kernel related to a Markovian friction coefficient. We propose an approximation[2] to account for the cross-correlation term and show in a systematic study[3] that this approximation leads to an improved description of long-time dynamics and transition rates. Finally, we show that cross-correlations play an important role in the coil-to-globule transition of a hydrophobic polymer under various solvent conditions, where a naive approach would predict a significant violation of the Stokes-Einstein relation and give a poor description of barrier crossing times with rate theories.

[1] H. Vroylandt 2022 EPL 140 62003

[2] V. Klippenstein N. F. A. van der Vegt 2021 J. Chem. Phys. 154 191102

[3] N. Wolf et al. J. Chem. Phys. (under Review)

Keywords: Memory-dependent friction; Barrier Crossing; Generalized Langevin Equation; Fluctuation-Dissipation-Relation