| Understanding the binding affinity of noscapines with protease of SARS-CoV-2 for COVID-19 using MD simulations at different temperatures D Kumar, K Kumari, A Jayaraj, V Kumar, RV Kumar, SK Dass, R Chandra, ... Journal of Biomolecular Structure and Dynamics 39 (7), 2659-2672, 2021 | 111 | 2021 |
| Promising inhibitors of main protease of novel corona virus to prevent the spread of COVID-19 using docking and molecular dynamics simulation D Kumar, K Kumari, VK Vishvakarma, A Jayaraj, D Kumar, VK Ramappa, ... Journal of Biomolecular Structure and Dynamics 39 (13), 4671-4685, 2021 | 57 | 2021 |
| A theoretical model to study the interaction of erythro‐noscapines with nsP3 protease of Chikungunya virus D Kumar, P Singh, A Jayaraj, V Kumar, K Kumari, R Patel ChemistrySelect 4 (17), 4892-4900, 2019 | 35 | 2019 |
| Development of a theoretical model for the inhibition of nsP3 of Chikungunya virus using pyranooxazoles D Kumar, K Kumari, A Jayaraj, P Singh Journal of Biomolecular Structure and Dynamics 38 (10), 3018-3034, 2020 | 33 | 2020 |
| Trimethylamine-N-oxide switches from stabilizing nature: A mechanistic outlook through experimental techniques and molecular dynamics simulation A Rani, A Jayaraj, B Jayaram, V Pannuru Scientific Reports 6 (1), 23656, 2016 | 33 | 2016 |
| Computational approach to study the synthesis of noscapine and potential of stereoisomers against nsP3 protease of CHIKV P Singh, D Kumar, VK Vishvakarma, P Yadav, A Jayaraj, K Kumari Heliyon 5 (12), 2019 | 28 | 2019 |
| Emerging frontiers in virtual drug discovery: From quantum mechanical methods to deep learning approaches C Gorgulla, A Jayaraj, K Fackeldey, H Arthanari Current opinion in chemical biology 69, 102156, 2022 | 25 | 2022 |
| In-silico prediction of novel drug-target complex of nsp3 of CHIKV through molecular dynamic simulation D Kumar, MK Meena, K Kumari, R Patel, A Jayaraj, P Singh Heliyon 6 (8), 2020 | 24 | 2020 |
| Selective docking of pyranooxazoles against nsP2 of CHIKV eluted through isothermally and non‐isothermally MD simulations D Kumar, P Singh, A Jayaraj, V Kumar, K Kumari, R Chandra, ... ChemistrySelect 5 (14), 4210-4220, 2020 | 20 | 2020 |
| Allosterically coupled multisite binding of testosterone to human serum albumin A Jayaraj, HA Schwanz, DJ Spencer, S Bhasin, JA Hamilton, B Jayaram, ... Endocrinology 162 (2), bqaa199, 2021 | 16 | 2021 |
| Stimulation of heat shock protein 90 chaperone function through binding of a novobiocin analog KU-32 BK Chatterjee, A Jayaraj, V Kumar, B Blagg, RE Davis, B Jayaram, ... Journal of Biological Chemistry 294 (16), 6450-6467, 2019 | 12 | 2019 |
| Designed thiazolidines: an arsenal for the inhibition of nsP3 of CHIKV using molecular docking and MD simulations MK Meena, D Kumar, A Jayaraj, A Kumar, K Kumari, LM Katata-Seru, ... Journal of Biomolecular Structure and Dynamics 40 (4), 1607-1616, 2022 | 10 | 2022 |
| Estradiol induces allosteric coupling and partitioning of sex-hormone-binding globulin monomers among conformational states R Jasuja, D Spencer, A Jayaraj, L Peng, M Krishna, B Lawney, P Patel, ... Iscience 24 (6), 2021 | 10 | 2021 |
| A computational strategy for therapeutic development against superoxide dismutase (SOD1) amyloid formation: effect of polyphenols on the various events in the aggregation pathway S Sharma, VR Tomar, A Jayaraj, S Deep Physical Chemistry Chemical Physics 25 (8), 6232-6246, 2023 | 4 | 2023 |
| A comprehensive automated computer-aided discovery pipeline from genomes to hit molecules R Bhat, R Kaushik, A Singh, D DasGupta, A Jayaraj, A Soni, A Shandilya, ... Chemical Engineering Science 222, 115711, 2020 | 3 | 2020 |
| Approaches and Perspective of Coarse-Grained Modeling and Simulation for Polymer–Nanoparticle Hybrid Systems P Khan, R Kaushik, A Jayaraj ACS omega 7 (51), 47567-47586, 2022 | 2 | 2022 |
| An overview of protein–ligand docking and scoring algorithms R Bhat, A Jayaraj, A Soni, B Jayaram PROTEIN INTERACTIONS: Computational Methods, Analysis and Applications, 371-398, 2020 | 2 | 2020 |
| Development of a Web-Server for Identification of Common Lead Molecules for Multiple Protein Targets A Jayaraj, R Bhat, A Pathak, M Singh, B Jayaram Multi-Target Drug Design Using Chem-Bioinformatic Approaches, 487-504, 2019 | 2 | 2019 |
| In silico study of interaction of (ZnO)12 nanocluster to glucose oxidase-FAD in absence and presence of glucose AK Verma, S Sharma, A Jayaraj, S Deep Journal of Biomolecular Structure and Dynamics 41 (24), 15234-15242, 2023 | 1 | 2023 |
| Ergothioneine boosts mitochondrial respiration and exercise performance via direct activation of MPST HG Sprenger, MJ Mittenbuehler, Y Sun, JG Van Vranken, S Schindler, ... bioRxiv, 2024.04. 10.588849, 2024 | | 2024 |
Dr. VINOD KUMARSpecial Centre for Nano Science, Jawaharlal Nehru University, Delhi, IndiaVerified email at mail.jnu.ac.in
