OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

• Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site

  2026 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access

  3

  citations
• Discovery of lead quinone cathode materials for Li-ion batteries

  2023 Digital Discovery article Engineering Advancements in Battery Materials Open access

  14

  citations
• Hypothesis-Driven, Structure-Based Design in Photopharmacology: The Case of eDHFR Inhibitors

  2022 Journal of Medicinal Chemistry article Materials Science Photochromic and Fluorescence Chemistry Open access

  27

  citations
• Evaluation of Computational Chemistry Methods for Predicting Redox Potentials of Quinone-Based Cathodes for Li-Ion Batteries

  2021 Batteries article Engineering Advancements in Battery Materials Open access

  11

  citations
• Dynorphin Neuropeptides Decrease Apparent Proton Affinity of ASIC1a by Occluding the Acidic Pocket

  2021 Journal of Medicinal Chemistry article Neuroscience Ion Channels and Receptors Open access

  19

  citations
• Novel Cephalosporin Conjugates Display Potent and Selective Inhibition of Imipenemase-Type Metallo-β-Lactamases

  2021 Journal of Medicinal Chemistry article Biochemistry, Genetics and Molecular Biology Antibiotic Resistance in Bacteria Open access cited by 1 patent

  31

  citations
• Design, Synthesis, and In Silico Multitarget Pharmacological Simulations of Acid Bioisosteres with a Validated In Vivo Antihyperglycemic Effect

  2021 Molecules article Medicine Natural Antidiabetic Agents Studies Open access

  17

  citations
• Novel Cephalosporin Conjugates Display Potent and Selective Inhibition of IMP Type Metallo-β-Lactamases

  2020 ChemRxiv preprint Biochemistry, Genetics and Molecular Biology Antibiotic Resistance in Bacteria Open access

  0

  citations
• Novel Cephalosporin Conjugates Display Potent and Selective Inhibition of IMP Type Metallo-β-Lactamases

  2020 ChemRxiv preprint Biochemistry, Genetics and Molecular Biology Antibiotic Resistance in Bacteria Open access

  0

  citations
• Antiallodynic effect of PhAR‐DBH‐Me involves cannabinoid and TRPV1 receptors

  2020 Pharmacology Research & Perspectives article Medicine Pain Mechanisms and Treatments Open access

  7

  citations
• Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation

  2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods cited by 4 patents

  88

  citations

11 results