| Assessing molecular docking tools to guide targeted drug discovery of CD38 inhibitors ED Boittier, YY Tang, MKE Buckley, ZP Schuurs, DJ Richard, NS Gandhi International journal of molecular sciences 21 (15), 5183, 2020 | 68 | 2020 |
| Transfer learning to CCSD (T): Accurate anharmonic frequencies from machine learning models S Kaser, ED Boittier, M Upadhyay, M Meuwly Journal of Chemical Theory and Computation 17 (6), 3687-3699, 2021 | 27 | 2021 |
| GlycoTorch Vina: docking designed and tested for glycosaminoglycans ED Boittier, JM Burns, NS Gandhi, V Ferro Journal of Chemical Information and Modeling 60 (12), 6328-6343, 2020 | 26* | 2020 |
| Pathway Bifurcation in the (4 + 3)/(5 + 2)-Cycloaddition of Butadiene and Oxidopy- rylium Ylides: The Significance of Molecular Orbital Isosymmetry. JM Burns, ED Boittier Journal of Organic Chemistry 84 (10), 5997-6005, 2019 | 20 | 2019 |
| Impact of the characteristics of quantum chemical databases on machine learning prediction of tautomerization energies LI Vazquez-Salazar, ED Boittier, OT Unke, M Meuwly Journal of Chemical Theory and Computation 17 (8), 4769-4785, 2021 | 14 | 2021 |
| Elevating CDCA3 levels in non-small cell lung cancer enhances sensitivity to platinum-based chemotherapy K Kildey, NS Gandhi, KB Sahin, ET Shah, E Boittier, PHG Duijf, C Molloy, ... Communications biology 4 (1), 638, 2021 | 14 | 2021 |
| Uncertainty quantification for predictions of atomistic neural networks LI Vazquez-Salazar, ED Boittier, M Meuwly Chemical Science 13 (44), 13068-13084, 2022 | 12 | 2022 |
| Identification of proteins deregulated by platinum-based chemotherapy as novel biomarkers and therapeutic targets in non-small cell lung cancer SL Ryan, KA Dave, S Beard, M Gyimesi, M McTaggart, KB Sahin, ... Frontiers in Oncology 11, 615967, 2021 | 9 | 2021 |
| Cross-species analysis of glycosaminoglycan binding proteins reveals some animal models are “more equal” than others ED Boittier, NS Gandhi, V Ferro, DR Coombe Molecules 24 (5), 924, 2019 | 9 | 2019 |
| The first HyDRA challenge for computational vibrational spectroscopy TL Fischer, M Bödecker, SM Schweer, J Dupont, V Lepère, ... Physical Chemistry Chemical Physics 25 (33), 22089-22102, 2023 | 7 | 2023 |
| Interaction at a distance: Xenon migration in Mb HT Turan, E Boittier, M Meuwly The Journal of Chemical Physics 158 (12), 2023 | 4 | 2023 |
| Molecular dynamics with conformationally dependent, distributed charges ED Boittier, M Devereux, M Meuwly Journal of Chemical Theory and Computation 18 (12), 7544-7554, 2022 | 2 | 2022 |
| Synthesis of a Gal-β-(1→ 4)-Gal disaccharide as a ligand for the fimbrial adhesin UcaD ED Boittier, N Wimmer, AK Harris, MA Schembri, V Ferro Australian Journal of Chemistry 76 (1), 30-36, 2022 | 1 | 2022 |
| Systematic Improvement of Empirical Energy Functions in the Era of Machine Learning M Devereux, ED Boittier, M Meuwly arXiv preprint arXiv:2310.18655, 2023 | | 2023 |
| Structural investigation of CDCA3‐Cdh1 protein–protein interactions using in vitro studies and molecular dynamics simulation TK Barbhuiya, M Fisher, ED Boittier, E Bolderson, KJ O'Byrne, DJ Richard, ... Protein Science 32 (3), e4572, 2023 | | 2023 |
Neha S. GandhiManipal Academy of Higher Education (MAHE)Verified email at manipal.edu
