| CENsible: Interpretable Insights into Small-Molecule Binding with Context Explanation Networks R Bhatt, DR Koes, JD Durrant Journal of Chemical Information and Modeling, 2024 | 1 | 2024 |
| MolModa: accessible and secure molecular docking in a web browser Y Kochnev, M Ahmed, AM Maldonado, JD Durrant Nucleic Acids Research, gkae406, 2024 | | 2024 |
| Small molecules as larp1 ligands JD Durrant, AJ Berman, KC Cassidy, RM Lahr US Patent App. 18/265,740, 2024 | | 2024 |
| Functional convergence in gastric lysozymes of foregut-fermenting rodents, ruminants, and primates is not attributed to convergent molecular evolution N Barts, RH Bhatt, C Toner, WK Meyer, JD Durrant, KD Kohl Comparative Biochemistry and Physiology Part B: Biochemistry and Molecular …, 2024 | | 2024 |
| From byte to bench to bedside: molecular dynamics simulations and drug discovery M Ahmed, AM Maldonado, JD Durrant BMC biology 21 (1), 299, 2023 | 5 | 2023 |
| Genome mining yields putative disease-associated ROMK variants with distinct defects NH Nguyen, S Sarangi, EM McChesney, S Sheng, JD Durrant, AW Porter, ... PLoS Genetics 19 (11), e1011051, 2023 | | 2023 |
| Worth the Weight: Sub-Pocket EXplorer (SubPEx), a Weighted Ensemble Method to Enhance Binding-Pocket Conformational Sampling E Hellemann, JD Durrant Journal of Chemical Theory and Computation 19 (17), 5677-5689, 2023 | 1 | 2023 |
| Changing course: Glucose starvation drives nuclear accumulation of Hexokinase 2 in S. cerevisiae MA Lesko, DG Chandrashekarappa, EM Jordahl, KG Oppenheimer, ... PLoS Genetics 19 (5), e1010745, 2023 | 1 | 2023 |
| Computational and experimental analyses of alanine racemase suggest new avenues for developing allosteric small-molecule antibiotics SM Arie van Wieren, Jacob D Durrant Drug Dev Res, 2023 | 1 | 2023 |
| Allosteric inhibition of TEM‐1 β lactamase: Microsecond molecular dynamics simulations provide mechanistic insights E Hellemann, A Nallathambi, JD Durrant Protein Science 32 (4), e4622, 2023 | 3 | 2023 |
| Ensemble optimizer: Interpretable scoring functions for virtual screening R Bhatt, A Wang, JD Durrant Biophysical Journal 122 (3), 144a, 2023 | | 2023 |
| Hexokinase 2 localizes to the nucleus in response to glucose limitation but does not regulate gene expression MA Lesko, DG Chandrashekarappa, EM Jordahl, KG Oppenheimer, ... bioRxiv, 2022.11. 30.518474, 2022 | | 2022 |
| Prot2Prot: a deep learning model for rapid, photorealistic macromolecular visualization JD Durrant Journal of computer-aided molecular design 36 (9), 677-686, 2022 | 3 | 2022 |
| FPocketWeb: protein pocket hunting in a web browser Y Kochnev, JD Durrant Journal of Cheminformatics 14 (1), 58, 2022 | 8 | 2022 |
| Phosphate position is key in mediating transmembrane ion channel TMEM16A–phosphatidylinositol 4, 5-bisphosphate interaction M Tembo, RE Bainbridge, C Lara-Santos, KM Komondor, GJ Daskivich, ... Journal of Biological Chemistry 298 (8), 2022 | 6 | 2022 |
| Open-source browser-based tools for structure-based computer-aided drug discovery A Wang, JD Durrant Molecules 27 (14), 4623, 2022 | 5 | 2022 |
| Novel mutation in hexokinase 2 confers resistance to 2-deoxyglucose by altering protein dynamics E Hellemann, JL Walker, MA Lesko, DG Chandrashekarappa, ... PLoS Computational Biology 18 (3), e1009929, 2022 | 10 | 2022 |
| Adaptive laboratory evolution in S. cerevisiae highlights role of transcription factors in fungal xenobiotic resistance S Ottilie, MR Luth, E Hellemann, GM Goldgof, E Vigil, P Kumar, ... Communications Biology 5 (1), 128, 2022 | 10* | 2022 |
| BINANA 2: characterizing receptor/ligand interactions in Python and JavaScript J Young, N Garikipati, JD Durrant Journal of chemical information and modeling 62 (4), 753-760, 2022 | 18 | 2022 |
| PARP1: Structural insights and pharmacological targets for inhibition JO Spiegel, B Van Houten, JD Durrant DNA repair 103, 103125, 2021 | 48 | 2021 |
