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Evolution Alters the Enzymatic Reaction Coordinate of Dihydrofolate Reductase

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Phenotype-Guided Comparative Genomics Identifies the Complete Transport Pathway of the Antimicrobial Lasso Peptide Ubonodin in Burkholderia

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Cloacaenodin, an Antimicrobial Lasso Peptide with Activity against Enterobacter

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Ensembler: Enabling High-Throughput Molecular Simulations at the Superfamily Scale

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Computational design of the lasso peptide antibiotic microcin J25

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Characterization of the Conformations of Amyloid Beta 42 in Solution That May Mediate Its Initial Hydrophobic Aggregation

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A Two-Ended Data-Driven Accelerated Sampling Method for Exploring the Transition Pathways between Two Known States of Protein

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Virtual Bioprospecting of Interfacial Enzymes: Relating Sequence and Kinetics

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Substrate Positioning Dynamics Involves a Non-Electrostatic Component to Mediate Catalysis

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Rate-Perturbing Single Amino Acid Mutation for Hydrolases: A Statistical Profiling

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Origins of glycan selectivity in streptococcal Siglec-like adhesins suggest mechanisms of receptor adaptation

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Computational Modeling of Conformer Stability in Benenodin-1, a Thermally Actuated Lasso Peptide Switch

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Enzyme kinetics by GH7 cellobiohydrolases on chromogenic substrates is dictated by non‐productive binding: insights from crystal structures and MD simulation

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Molecular Dynamics-Derived Descriptor Informs the Impact of Mutation on the Catalytic Turnover Number in Lactonase Across Substrates

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Unlocking the potential of enzyme engineering via rational computational design strategies

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Revolutionizing Molecular Design for Innovative Therapeutic Applications through Artificial Intelligence

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EnzyKR: a chirality-aware deep learning model for predicting the outcomes of the hydrolase-catalyzed kinetic resolution

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SubTuner leverages physics-based modeling to complement AI in enzyme engineering toward non-native substrates

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SYNBIP 2.0: epitopes mapping, sequence expansion and scaffolds discovery for synthetic binding protein innovation

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Finding the dark matter: Large language model‐based enzyme kinetic data extractor and its validation

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Prochiral Selectivity in Enzymatic Polyethylene Terephthalate Depolymerization Revealed by Computational Modeling

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Computational Studies of Enzymes for C−F Bond Degradation and Functionalization

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A multifunctional flavoprotein monooxygenase HspB for hydroxylation and C-C cleavage of 6-hydroxy-3-succinoyl-pyridine

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QuantumPDB: A Workflow for High-Throughput Quantum Cluster Model Generation from Protein Structures

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Enhancing Cold Adaptation of Bidomain Amylases by High‐Throughput Computational Engineering

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Linker‐mediated domain separation enhances cold adaptation in cellulases

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Digging out the Molecular Connections between the Catalytic Mechanism of Human Lysosomal α-Mannosidase and Its Pathophysiology

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Iterative acylation on mature lasso peptides by widespread acetyltransferases for lipolasso productionPreprint

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Iterative acylation on mature lasso peptides by widespread acetyltransferases

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Artificial intelligence-driven insights into the modulation of enzyme activity toward accelerated industrial applications

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Sustainable production of glutaric acid in microbial cell factories: Current advances and future prospects

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RINRUS : A Toolkit for the Construction of Reproducible and Reliable QM ‐Cluster Models of Enzyme Active Sites

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Plastic-degrading enzymes: Advances, challenges, and industrial prospects in enzyme engineering and computational design

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Enhance Cold Adaptation of Bidomain Amylases via High-throughput Computational EngineeringPreprint

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The Integration of Molecular Docking and Machine Learning in Drug Discovery for Neurological Disorders

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Innovations in Molecular Docking: A Detailed Analysis of Methodological Developments and Their Applications in Drug Discovery

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Why insulin aspart and insulin degludec exhibit distinct release mechanisms

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Enhancing Cold Adaptation of Bidomain Amylases by High‐Throughput Computational Engineering

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Spirocyclic β-lactone secondary metabolites modulate spliceosome function

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Protein Engineering and Directed Evolution

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Computational strategies for uncovering bacterial biocatalysts in the biodegradation of persistent organic pollutants

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Residue-Position-Dependent Modulation of Urethanase Activity for Polyurethane Depolymerization

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ProteusAI: An Open-Source and User-Friendly Platform for Machine Learning-Guided Protein Design and EngineeringPreprint

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Recent advances in user-friendly computational tools to engineer protein function

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Machine Learning-Guided Protein Engineering

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Computational Protein Engineering

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Recent Advances in Machine Learning Variant Effect Prediction Tools for Protein Engineering

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