PathInHydro, a Set of Machine Learning Models to Identify Unbinding Pathways of Gas Molecules in [NiFe] Hydrogenases

Farzin Sohraby, Jing-Yao Guo, Ariane Nunes-Alves

Journal of Chemical Information and Modeling, vol. 65, 2025, pp. 589-602

Symmetric Ligand Binding Pathways and Dual-State Bottleneck in [NiFe] Hydrogenases from Unbiased Molecular Dynamics

Farzin Sohraby, Ariane Nunes-Alves

The Journal of Physical Chemistry Letters, vol. 16, 2025, pp. 7960-7967

Agonists and Antagonists Show Different Unbinding Paths from the TLR8 Receptor

Valerij Talagayev, Gerhard Wolber, Ariane Nunes-Alves

Journal of Chemical Information and Modeling, vol. 65, 2025, pp. 7678-7688

Computational screening of the effects of mutations on protein-protein off-rates and dissociation mechanisms by τRAMD

Giulia D'Arrigo, Daria B Kokh, Ariane Nunes-Alves, Rebecca C Wade

Communications Biology, vol. 7, 2024, p. 1159

EDITORIAL: Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning

Ganna Gryn’ova, Tristan Bereau, Carolin Müller, Pascal Friederich, Rebecca C. Wade, Ariane Nunes-Alves, Thereza A. Soares, Kenneth Jr. Merz

Journal of Chemical Information and Modeling, vol. 64, 2024, pp. 5737-5738