AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

• Visualizing the mechanism of quinol oxidation and inhibition of a bd -type oxidase using cryo-EM

  2026 Science Advances article Materials Science Enzyme Structure and Function Open access

  2

  citations
• PARAS: High-Accuracy Machine Learning of Substrate Specificities in Nonribosomal Peptide Synthetases

  2026 JACS Au article Medicine Microbial Natural Products and Biosynthesis Open access

  34

  citations
• H 2 ‐Driven Whole‐Cell Conversion of Diamines to N‐Heterocycles by Recombinant Cupriavidus necator

  2026 ChemCatChem article Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization Open access

  0

  citations
• Rational Protein Engineering of Branched-Chain α-Keto Acid Decarboxylase for Enhanced 3-Hydroxypropionic Acid Production in Escherichia coli

  2026 ACS Synthetic Biology article Biochemistry, Genetics and Molecular Biology Microbial Metabolic Engineering and Bioproduction

  0

  citations
• Combining AlphaFold with Focused Virtual Library Design in the Development of Novel CCR2 and CCR5 Antagonists

  2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access

  1

  citations
• Engineered cyclic peptide targeting ITGA5 disrupts tumor–stroma interaction to overcome desmoplasia and resistance in pancreatic ductal adenocarcinoma

  2025 Acta Pharmaceutica Sinica B article Medicine Pancreatic and Hepatic Oncology Research Open access

  9

  citations
• Epigenomics Nutritional Insights of Crocus sativus L.: Computational Analysis of Bioactive Molecules Targeting DNA Methyltransferases and Histone Deacetylases

  2025 International Journal of Molecular Sciences article Medicine Saffron Plant Research Studies Open access

  0

  citations
• KnowVolution of an Efficient Polyamidase through Molecular Dynamics Simulations of Incrementally Docked Oligomeric Substrates

  2025 ChemSusChem article Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization Open access

  8

  citations
• Improved Prediction of CYP2D6 Catalyzed Drug Metabolism by Taking Variant Substrate Specificities and Novel Polymorphic Haplotypes into Account

  2025 Clinical Pharmacology & Therapeutics article Pharmacology, Toxicology and Pharmaceutics Pharmacogenetics and Drug Metabolism Open access

  7

  citations
• Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design

  2025 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access

  15

  citations
• α‐Adrenoreceptor blocker phentolamine inhibits voltage‐gated sodium channels via the local anaesthetic binding site

  2025 British Journal of Pharmacology article Biochemistry, Genetics and Molecular Biology Ion channel regulation and function Open access

  1

  citations
• The Dual Mode of Antibacterial Action of the Synthetic Small Molecule DCAP Involves Lipid II Binding

  2024 Journal of the American Chemical Society article Chemistry Antimicrobial agents and applications Open access

  6

  citations
• KnowVolution of an efficient polyamidase through molecular dynamics simulations of incrementally docked oligomeric substrates

  2024 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Enzyme Catalysis and Immobilization Open access

  1

  citations
• Navigating the complexities of docking tools with nicotinic receptors and acetylcholine binding proteins in the realm of neonicotinoids

  2024 Ecotoxicology and Environmental Safety article Computer Science Computational Drug Discovery Methods Open access

  14

  citations
• Double-modified, thio and methylene ATP analogue facilitates wound healing in vitro and in vivo

  2024 Scientific Reports article Biochemistry, Genetics and Molecular Biology Adenosine and Purinergic Signaling Open access

  6

  citations
• Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design

  2024 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

  3

  citations
• Assessment of Novel Proteins Triggering Celiac Disease via Docking-Based Approach

  2023 Molecules article Biochemistry, Genetics and Molecular Biology vaccines and immunoinformatics approaches Open access

  4

  citations
• Characterization and Diversification of AraC/XylS Family Regulators Guided by Transposon Sequencing

  2023 ACS Synthetic Biology article Biochemistry, Genetics and Molecular Biology Microbial Metabolic Engineering and Bioproduction Open access

  7

  citations
• Characterization and diversification of AraC/XylS family regulators guided by transposon sequencing

  2023 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Bacterial Genetics and Biotechnology Open access

  0

  citations
• A community effort to discover small molecule SARS-CoV-2 inhibitors

  2023 ChemRxiv preprint Computer Science Computational Drug Discovery Methods Open access

  1

  citations

20 results