| Serine 477 plays a crucial role in the interaction of the SARS-CoV-2 spike protein with the human receptor ACE2 A Singh, G Steinkellner, K Köchl, K Gruber, CC Gruber Scientific reports 11 (1), 4320, 2021 | 117 | 2021 |
| Hydrazide–Hydrazone Small Molecules as AIEgens: Illuminating Mitochondria in Cancer Cells S Patil, S Pandey, A Singh, M Radhakrishna, S Basu Chemistry–A European Journal 25 (35), 8229-8235, 2019 | 28 | 2019 |
| Bulbine frutescens phytochemicals as novel ABC-transporter inhibitor: a molecular docking and molecular dynamics simulation study PP Kushwaha, SK Maurya, A Singh, KS Prajapati, AK Singh, M Shuaib, ... Journal of Cancer Metastasis and Treatment 7, 2021 | 23 | 2021 |
| Structural bioinformatics analysis of SARS-CoV-2 variants reveals higher hACE2 receptor binding affinity for Omicron B. 1.1. 529 spike RBD compared to wild type reference V Durmaz, K Köchl, A Krassnigg, L Parigger, M Hetmann, A Singh, D Nutz, ... Scientific reports 12 (1), 14534, 2022 | 18 | 2022 |
| In vitro and in silico evaluation of N-(alkyl/aryl)-2-chloro-4-nitro-5- [(4-nitrophenyl)sulfamoyl]benzamide derivatives for antidiabetic potential using docking and … S Thakal, A Singh, V Singh Journal of Biomolecular Structure and Dynamics, 1-24, 2020 | 9 | 2020 |
| Optimizing variant-specific therapeutic SARS-CoV-2 decoys using deep-learning-guided molecular dynamics simulations K Köchl, T Schopper, V Durmaz, L Parigger, A Singh, A Krassnigg, ... Scientific Reports 13 (1), 774, 2023 | 6 | 2023 |
| White light emission in water through admixtures of donor–π–acceptor siblings: experiment and simulation B Kumari, A Singh, P Jana, M Radhakrishna, S Kanvah New Journal of Chemistry 43 (29), 11701-11709, 2019 | 6 | 2019 |
| Mechanistic Insights into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines WB Breukelaar, N Polidori, A Singh, B Daniel, SM Glueck, K Gruber, ... ACS catalysis 13 (4), 2610-2618, 2023 | 5 | 2023 |
| Recent changes in the mutational dynamics of the SARS-CoV-2 main protease substantiate the danger of emerging resistance to antiviral drugs L Parigger, A Krassnigg, T Schopper, A Singh, K Tappler, K Köchl, ... Frontiers in Medicine 9, 2022 | 4 | 2022 |
| A chromosome-level genome assembly for Erianthus fulvus provides insights into its biofuel potential and facilitates breeding for improvement of sugarcane L Kui, A Majeed, X Wang, Z Yang, J Chen, L He, Y Di, X Li, Z Qian, Y Jiao, ... Plant Communications, 2023 | 3 | 2023 |
| A community effort in SARS‐CoV‐2 drug discovery J Schimunek, P Seidl, K Elez, T Hempel, T Le, F Noé, S Olsson, L Raich, ... Molecular Informatics, e202300262, 2023 | 2 | 2023 |
| SARS-CoV-2 Entry Protein TMPRSS2 and Its Homologue, TMPRSS4 Adopts Structural Fold Similar to Blood Coagulation and Complement Pathway Related Proteins VY Muley, A Singh, K Gruber, A Varela-Echavarría bioRxiv, 2021.04. 26.441280, 2021 | 2 | 2021 |
| Effect of arsenate substitution on phosphate repository of cell: a computational study A Singh, K Giri Royal Society Open Science 5 (11), 181565, 2018 | 2 | 2018 |
| Dendrimer–nanomaterial conjugation: concept, chemistry and applications S Batra, S Thakral, A Singh, S Sharma Dendrimers in Nanomedicine: Concept, Theory and Regulatory Perspectives, 217-232, 2021 | 1 | 2021 |
| Deciphering the Unconventional Reduction of C═ N Bonds by Old Yellow Enzymes Using QM/MM AS Sahrawat, N Polidori, W Kroutil, K Gruber ACS Catalysis 14, 1257-1266, 2024 | | 2024 |
| Old Yellow Enzymes Reduces Oximes via Imines: A Mechanistic Insights from QM/MM Simulations A Amit, N Polidori, K Gruber Journal of Biological Chemistry 299 (3), S295, 2023 | | 2023 |
Karl GruberUniversity of GrazVerified email at uni-graz.at
