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PathInHydro, a Set of Machine Learning Models to Identify Unbinding Pathways of Gas Molecules in [NiFe] Hydrogenases,
F. Sohraby, J. Y. Guo, A. Nunes-Alves,
Journal of Chemical Information and Modeling
2025,
65,
589–602,
10.1021/acs.jcim.4c01656
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Characterization of the Bottlenecks and Pathways for Inhibitor Dissociation from [NiFe] Hydrogenase,
F. Sohraby, A. Nunes-Alves,
Journal of Chemical Information and Modeling
2024,
10.1021/acs.jcim.4c00187
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Recent Progress in Modeling and Simulation of Biomolecular Crowding and Condensation Inside Cells,
A. Mathur, R. Ghosh, A. Nunes-Alves,
Journal of Chemical Information and Modeling
2024,
10.1021/acs.jcim.4c01520
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Molecular characterization of AIFM2/FSP1 inhibition by iFSP1-like molecules,
T. N. Xavier da Silva, C. Schulte, A. Nunes Alves, H. M. Maric, J. P. Friedmann Angeli,
Cell Death & Disease
2023,
14,
10.1038/s41419-023-05787-z
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pH-dependence of the Plasmodium falciparum chloroquine resistance transporter is linked to the transport cycle,
F. Berger, G. M. Gomez, C. P. Sanchez, B. Posch, G. Planelles, F. Sohraby, A. Nunes-Alves, M. Lanzer,
Nature Communications
2023,
14,
10.1038/s41467-023-39969-2
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Advances in computational methods for ligand binding kinetics,
F. Sohraby, A. Nunes-Alves,
Trends in Biochemical Sciences
2022,
10.1016/j.tibs.2022.11.003
