Project 8: Learning molecular bond rupture

15. December 2021

Molecules break apart when pulled by force. Mechanical rupture mostly proceeds through homolytic bond scission, resulting in two molecules with unpaired electrons, so-called mechanoradicals. This phenomenon is known for nearly a century to occur in virtually all polymers when pushed, pulled, sheared or milled. Only recently, in the Graeter lab, such mechanoradicals were shown to also occur in biomolecules, namely proteins. [1]

A yet unresolved problem is where molecules break under force, that is, what the weakest link in a molecule is. Building on previous studies on mechanochemistry in the Dreuw and Graeter groups, we here aim at devising a new transferable, efficient and yet accurate framework that predicts the weakest links in a given molecule, being it a polymer, a biomolecule, or something else. The new approach will based on JEDI [2] and machine learning approaches. It will allow to predict rupture in complex molecules and material solely based on Molecular Dynamics simulations under force. Reactivity – here bond rupture – will in this way be seamlessly built into classical simulations, opening a wide variety of applications, such from material fracture to polymer ageing.

References:

[1] C. Zapp et al, Mechanoradicals in tensed tendon collagen as a source of oxidative stress, Nat Commun 11(1),2315.

[2] T. Stauch and A. Dreuw (2016). Advances in Quantum Mechanochemistry: Electronic Structure Methods and Force Analysis, Chem. Rev. 116:14137.

Homolytic bond scission in a stressed biomolecule

Team

Prof. Frauke Gräter

Principal Investigator (HITS)

Phone: +49 6221 533 267

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Prof. Dr. Andreas Dreuw

Principal Investigator (Heidelberg University)

Phone: +49 6221 5414735

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Dr. Ganna (Anya) Gryn’ova

Principal Investigator (HITS)

Phone: +49 6221 533 241

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T.T.-Prof. Dr. Pascal Friederich

Principal Investigator (Karlsruhe Institute of Technology)

Phone: +49 721 60844764

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