1 citations · 1 across the 2 of their papers we have counts for
4 papers
SITH: A Quantum-Chemical Framework for Predicting Bond Destabilization in Stretched Molecules
Daniel Sucerquia, Mikaela Farrugia, Andreas Dreuw +1
Mechanical forces can selectively destabilize chemical bonds of molecular systems, particularly in biological and synthetic polymers. While experimental and theoretical methods hav…
Flexibility-Conditioned Protein Structure Design with Flow Matching
Vsevolod Viliuga, Leif Seute, Nicolas Wolf +4
Recent advances in geometric deep learning and generative modeling have enabled the design of novel proteins with a wide range of desired properties. However, current state-of-the-…
Learning Potential Energy Surfaces of Hydrogen Atom Transfer Reactions in Peptides
Marlen Neubert, Patrick Reiser, Frauke Gräter +1
Hydrogen atom transfer (HAT) reactions are essential in many biological processes, such as radical migration in damaged proteins, but their mechanistic pathways remain incompletely…
Mechanoradicals in tensed tendon collagen as a new source of oxidative stress
Christopher Zapp, Agnieszka Obarska-Kosinska, Benedikt Rennekamp +9
As established nearly a century ago, mechanoradicals originate from homolytic bond scission in polymers. The existence, nature and biological relevance of mechanoradicals in protei…