| Structure-based drug designing and immunoinformatics approach for SARS-CoV-2 P.K. Panda, N. A. Murugan, P. Patel, S. K. Verma, W. Luo, H.-G. Rubahn, Y.K ... Science advances 8097, 2020 | 171 | 2020 |
| Computational investigation on Andrographis paniculata phytochemicals to evaluate their potency against SARS-CoV-2 in comparison to known antiviral … NA Murugan, CJ Pandian, J Jeyakanthan Journal of Biomolecular Structure and Dynamics 39 (12), 4415-4426, 2021 | 144 | 2021 |
| A high affinity red fluorescence and colorimetric probe for amyloid β aggregates K Rajasekhar, N Narayanaswamy, NA Murugan, G Kuang, H Ågren, ... Scientific reports 6 (1), 23668, 2016 | 116 | 2016 |
| Aβ plaque-selective NIR fluorescence probe to differentiate Alzheimer's disease from tauopathies K Rajasekhar, N Narayanaswamy, NA Murugan, K Viccaro, HG Lee, ... Biosensors and Bioelectronics 98, 54-61, 2017 | 101 | 2017 |
| Cross-interaction of tau PET tracers with monoamine oxidase B: evidence from in silico modelling and in vivo imaging NA Murugan, K Chiotis, E Rodriguez-Vieitez, L Lemoine, H Ågren, ... European journal of nuclear medicine and molecular imaging 46, 1369-1382, 2019 | 97 | 2019 |
| Breakdown of the first hyperpolarizability/bond-length alternation parameter relationship NA Murugan, J Kongsted, Z Rinkevicius, H Ågren Proceedings of the National Academy of Sciences 107 (38), 16453-16458, 2010 | 94 | 2010 |
| Different Positron Emission Tomography Tau Tracers Bind to Multiple Binding Sites on the Tau Fibril: Insight from Computational Modeling NA Murugan, A Nordberg, H Ågren ACS chemical neuroscience 9 (7), 1757–1767, 2018 | 91 | 2018 |
| Identification of Dihydrofuro[3,4-d]pyrimidine Derivatives as Novel HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors with Promising Antiviral Activities and … D Kang, H Zhang, Z Wang, T Zhao, T Ginex, FJ Luque, Y Yang, G Wu, ... Journal of medicinal chemistry 62 (3), 1484-1501, 2019 | 84 | 2019 |
| Structure-based drug repurposing: Traditional and advanced AI/ML-aided methods C Choudhury, NA Murugan, UD Priyakumar Drug Discovery Today 27 (7), 1847-1861, 2022 | 82 | 2022 |
| Antioxidant berberine-derivative inhibits multifaceted amyloid toxicity K Rajasekhar, S Samanta, V Bagoband, NA Murugan, T Govindaraju Iscience 23 (4), 2020 | 80 | 2020 |
| Hybrid density functional theory/molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution NA Murugan, J Kongsted, Z Rinkevicius, K Aidas, KV Mikkelsen, H Ågren Physical Chemistry Chemical Physics 13 (27), 12506-12516, 2011 | 72 | 2011 |
| Searching for target-specific and multi-targeting organics for Covid-19 in the Drugbank database with a double scoring approach NA Murugan, S Kumar, J Jeyakanthan, V Srivastava Scientific Reports 10, 19125, 2020 | 70 | 2020 |
| Artificial intelligence in virtual screening: Models versus experiments NA Murugan, GR Priya, GN Sastry, S Markidis Drug Discovery Today 27 (7), 1913-1923, 2022 | 63 | 2022 |
| Solvent dependence of structure, charge distribution, and absorption spectrum in the photochromic merocyanine− spiropyran pair NA Murugan, S Chakrabarti, H Ågren The Journal of Physical Chemistry B 115 (14), 4025-4032, 2011 | 62 | 2011 |
| Demystifying the solvatochromic reversal in Brooker’s merocyanine dye NA Murugan, J Kongsted, Z Rinkevicius, H Ågren Physical Chemistry Chemical Physics 13 (4), 1290-1292, 2011 | 62 | 2011 |
| A Review on Parallel Virtual Screening Softwares for High-Performance Computers NA Murugan, A Podobas, D Gadioli, E Vitali, G Palermo, S Markidis Pharmaceuticals 15 (1), 63, 2022 | 60 | 2022 |
| Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and nonpolar solvents using hybrid QM/MM techniques N Arul Murugan, J Kongsted, Z Rinkevicius, K Aidas, H Ågren The Journal of Physical Chemistry B 114 (42), 13349-13357, 2010 | 60 | 2010 |
| Optimization of N-Substituted Oseltamivir Derivatives as Potent Inhibitors of Group-1 and-2 Influenza A Neuraminidases, Including a Drug-Resistant Variant J Zhang, V Poongavanam, D Kang, C Bertagnin, H Lu, X Kong, H Ju, X Lu, ... Journal of medicinal chemistry 61 (14), 6379-6397, 2018 | 59 | 2018 |
| Conformations, structural transitions and visible near-infrared absorption spectra of four-, five-and six-coordinated Cu (II) aqua complexes KJ de Almeida, NA Murugan, Z Rinkevicius, HW Hugosson, O Vahtras, ... Physical Chemistry Chemical Physics 11 (3), 508-519, 2009 | 59 | 2009 |
| Investigation of the binding profiles of AZD2184 and thioflavin T with amyloid-β (1–42) fibril by molecular docking and molecular dynamics methods G Kuang, NA Murugan, Y Tu, A Nordberg, H Ågren The Journal of Physical Chemistry B 119 (35), 11560-11567, 2015 | 57 | 2015 |
