| ModelFinder: fast model selection for accurate phylogenetic estimates S Kalyaanamoorthy, BQ Minh, TKF Wong, A Von Haeseler, LS Jermiin Nature methods 14 (6), 587-589, 2017 | 11272 | 2017 |
| Structure-based drug design to augment hit discovery S Kalyaanamoorthy, YPP Chen Drug discovery today 16 (17-18), 831-839, 2011 | 377 | 2011 |
| Cardiac late sodium channel current is a molecular target for the sodium/glucose cotransporter 2 inhibitor empagliflozin K Philippaert, S Kalyaanamoorthy, M Fatehi, W Long, S Soni, NJ Byrne, ... Circulation 143 (22), 2188-2204, 2021 | 146 | 2021 |
| Development of safe drugs: the hERG challenge S Kalyaanamoorthy, KH Barakat Medicinal research reviews 38 (2), 525-555, 2018 | 114 | 2018 |
| Modelling and enhanced molecular dynamics to steer structure-based drug discovery S Kalyaanamoorthy, YPP Chen Progress in biophysics and molecular biology 114 (3), 123-136, 2014 | 65 | 2014 |
| Energy based pharmacophore mapping of HDAC inhibitors against class I HDAC enzymes S Kalyaanamoorthy, YPP Chen Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1834 (1), 317-328, 2013 | 50 | 2013 |
| Reverse engineering: transaminase biocatalyst development using ancestral sequence reconstruction M Wilding, TS Peat, S Kalyaanamoorthy, J Newman, C Scott, LS Jermiin Green Chemistry 19 (22), 5375-5380, 2017 | 46 | 2017 |
| Exploring inhibitor release pathways in histone deacetylases using random acceleration molecular dynamics simulations S Kalyaanamoorthy, YPP Chen Journal of chemical information and modeling 52 (2), 589-603, 2012 | 44 | 2012 |
| A minimum reporting standard for multiple sequence alignments TKF Wong, S Kalyaanamoorthy, K Meusemann, DK Yeates, B Misof, ... NAR Genomics and Bioinformatics 2 (2), lqaa024, 2020 | 43 | 2020 |
| Molecular dynamics and in silico mutagenesis on the reversible inhibitor-bound SARS-CoV-2 main protease complexes reveal the role of lateral pocket in enhancing the ligand affinity YL Weng, SR Naik, N Dingelstad, MR Lugo, S Kalyaanamoorthy, ... Scientific Reports 11 (1), 7429, 2021 | 40 | 2021 |
| L-type calcium channels: structure and functions T Feng, S Kalyaanamoorthy, K Barakat Ion Channels in Health and Sickness 77305, 2018 | 39 | 2018 |
| A steered molecular dynamics mediated hit discovery for histone deacetylases S Kalyaanamoorthy, YPP Chen Physical Chemistry Chemical Physics 16 (8), 3777-3791, 2014 | 30 | 2014 |
| hnRNP A/B proteins: an encyclopedic assessment of their roles in homeostasis and disease PA Thibault, A Ganesan, S Kalyaanamoorthy, JPWE Clarke, HE Salapa, ... Biology 10 (8), 712, 2021 | 29 | 2021 |
| Binding modes of hERG blockers: an unsolved mystery in the drug design arena S Kalyaanamoorthy, KH Barakat Expert Opinion on Drug Discovery 13 (3), 207-210, 2018 | 29 | 2018 |
| Quantum polarized ligand docking investigation to understand the significance of protonation states in histone deacetylase inhibitors S Kalyaanamoorthy, YPP Chen Journal of Molecular Graphics and Modelling 44, 44-53, 2013 | 27 | 2013 |
| A structure-based computational workflow to predict liability and binding modes of small molecules to hERG S Kalyaanamoorthy, SM Lamothe, X Hou, TC Moon, HT Kurata, ... Scientific reports 10 (1), 16262, 2020 | 24 | 2020 |
| Assessment for the identification of better HDAC inhibitor class through binding energy calculations and descriptor analysis K Subha, GR Kumar Bioinformation 3 (5), 218, 2008 | 19 | 2008 |
| Ligand release mechanisms and channels in histone deacetylases S Kalyaanamoorthy, YPP Chen Journal of computational chemistry 34 (26), 2270-2283, 2013 | 18 | 2013 |
| Atomistic modeling and molecular dynamics analysis of human CaV1. 2 channel using external electric field and ion pulling simulations T Feng, S Kalyaanamoorthy, A Ganesan, K Barakat Biochimica et Biophysica Acta (BBA)-General Subjects 1863 (6), 1116-1126, 2019 | 17 | 2019 |
| Design and Development of COX-II Inhibitors: Current Scenario and Future Perspective S Chahal, P Rani, Kiran, J Sindhu, G Joshi, A Ganesan, ... ACS omega 8 (20), 17446-17498, 2023 | 15 | 2023 |
