124 citations · 221 across the 7 of their papers we have counts for
8 papers
Learning consistent molecular mechanics force fields from first principles
Berkay Günes, Leif Seute, Jigyasa Nigam +1
Classical force fields (FFs) remain the workhorse for large-scale simulations even as machine-learned interatomic potentials (MLIPs) approach ab initio accuracy. They decompose tot…
Predicting directional flexibility in proteins
Vsevolod Viliuga, Leif Seute, Matteo Tadiello +3
Predicting protein dynamics is a long-standing problem in computational structural biology. Often, protein function critically depends on local directed motions, such as hinge move…
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…
Grappa -- A Machine Learned Molecular Mechanics Force Field
Leif Seute, Eric Hartmann, Jan Stühmer +1
Simulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted th…
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…
Shear-Induced Unfolding Activates von Willebrand Factor A2 Domain for Proteolysis
Carsten Baldauf, Reinhard Schneppenheim, Wolfram Stacklies +5
To avoid pathological platelet aggregation by von Willebrand factor (VWF), VWF multimers are regulated in size and reactivity for adhesion by ADAMTS13-mediated proteolysis in a she…