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References from Exploration of ligand (un)binding trajectories with Rosetta. Local targets link to admitted publications; unresolved targets remain external evidence.
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Long-Range Electrostatics in Serine Proteases: Machine Learning-Driven Reaction Sampling Yields Insights for Enzyme Design
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From random to rational: improving enzyme design through electric fields, second coordination sphere interactions, and conformational dynamics
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Characterization of the Bottlenecks and Pathways for Inhibitor Dissociation from [NiFe] Hydrogenase
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Fast approximative methods for study of ligand transport and rational design of improved enzymes for biotechnologies
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Guiding protein design choices by per-residue energy breakdown analysis with an interactive web application
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Accurate Estimation of Ligand Binding Affinity Changes upon Protein Mutation
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The Preferable Binding Pose of Canonical Butyrylcholinesterase Substrates Is Unproductive for Echothiophate
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Asp7O in the peripheral anionic site of human butyrylcholinesterase
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Scalable emulation of protein equilibrium ensembles with generative deep learning
10.1126/science.adv9817 · 2025 · External reference
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10.1038/s41586-024-07487-w
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10.1021/acs.jcim.0c01140 · External reference
