Regensburg 2019 – wissenschaftliches Programm
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BP: Fachverband Biologische Physik
BP 23: Biomaterials and biopolymers I (joint session BP/CPP)
BP 23.5: Vortrag
Donnerstag, 4. April 2019, 10:30–10:45, H10
The force spectroscopy of a biomimetic polymer in molecular simulations via perturbation theory — •Aviel Chaimovich1, Christian Leitold2, Kurt Kremer3, and Christoph Dellago4 — 1Max Planck Institute of Colloids and Interfaces, 14476 Potsdam — 2University of California, Santa Barbara 93106 — 3Max Planck Institute for Polymer Research, Mainz 55128 — 4University of Vienna, 1090 Vienna
It has become a common practice of probing various aspects of biological polymers via force spectroscopy. Considering that many proteins exhibit similar phenomena, we are interested in their corresponding universal signatures. For this purpose, we invoke molecular simulations of a biomimetic polymer: Although this homopolymer is solely based on a bead-spring model with a square-well potential, it is capable of universally capturing the protein-like unfolding of any heteropolymer [1]. Foremost, via the Wang-Landau procedure, we calculate at zero force the free energy as a function of the potential energy of the polymer [2]. We continue via perturbation theory, determining the free energy at nonzero force, applying it on different sets of monomeric sites. We in turn find scaling relations for the activation and transition of the biomimetic unfolding, relating these to various polymeric characteristics (e.g. the radius of gyration). Our findings consequently have important ramifications for protein unfolding.
[1] M. P. Taylor, W. Paul, and K. Binder (PRE, 2009). [2] C. Leitold and C. Dellago (JCP, 2014).