| Remdesivir-bound and ligand-free simulations reveal the probable mechanism of inhibiting the RNA dependent RNA polymerase of severe acute respiratory syndrome coronavirus 2 S Koulgi, V Jani, MVN Uppuladinne, U Sonavane, R Joshi RSC advances 10 (45), 26792-26803, 2020 | 63 | 2020 |
| Drug repurposing studies targeting SARS-CoV-2: an ensemble docking approach on drug target 3C-like protease (3CLpro) S Koulgi, V Jani, M Uppuladinne, U Sonavane, AK Nath, H Darbari, ... Journal of Biomolecular Structure and Dynamics 39 (15), 5735-5755, 2021 | 54 | 2021 |
| Acetylcholinesterase and Aβ aggregation inhibition by heterometallic ruthenium (II)–platinum (II) polypyridyl complexes NA Vyas, SB Singh, AS Kumbhar, DS Ranade, GR Walke, PP Kulkarni, ... Inorganic chemistry 57 (13), 7524-7535, 2018 | 37 | 2018 |
| Molecular dynamics simulations of cyclohexyl modified peptide nucleic acids (PNA) S Sharma, UB Sonavane, RR Joshi Journal of Biomolecular Structure and Dynamics 27 (5), 663-676, 2010 | 36 | 2010 |
| Way toward “Dietary Pesticides”: Molecular Investigation of Insecticidal Action of Caffeic Acid against Helicoverpa armigera RS Joshi, TP Wagh, N Sharma, FA Mulani, U Sonavane, HV Thulasiram, ... Journal of agricultural and food chemistry 62 (45), 10847-10854, 2014 | 33 | 2014 |
| Natural plant products as potential inhibitors of RNA dependent RNA polymerase of Severe Acute Respiratory Syndrome Coronavirus-2 S Koulgi, V Jani, M Uppuladinne VN, U Sonavane, R Joshi PLoS One 16 (5), e0251801, 2021 | 32 | 2021 |
| Multiscale modelling to understand the self-assembly mechanism of human β2-adrenergic receptor in lipid bilayer A Ghosh, U Sonavane, R Joshi Computational biology and chemistry 48, 29-39, 2014 | 31 | 2014 |
| Study of early events in the protein folding of villin headpiece using molecular dynamics simulation UB Sonavane, SK Ramadugu, RR Joshi Journal of Biomolecular Structure and Dynamics 26 (2), 203-214, 2008 | 29 | 2008 |
| Auto-regulation of Slug mediates its activity during epithelial to mesenchymal transition B Kumar, MVN Uppuladinne, V Jani, U Sonavane, RR Joshi, SA Bapat Biochimica et Biophysica Acta (BBA)-Gene Regulatory Mechanisms 1849 (9 …, 2015 | 19 | 2015 |
| Histone isoform H2A1H promotes attainment of distinct physiological states by altering chromatin dynamics S Bhattacharya, D Reddy, V Jani, N Gadewal, S Shah, R Reddy, K Bose, ... Epigenetics & chromatin 10, 1-19, 2017 | 18 | 2017 |
| Microsecond scale replica exchange molecular dynamic simulation of villin headpiece: An insight into the folding landscape V Jani, UB Sonavane, R Joshi Journal of Biomolecular Structure and Dynamics 28 (6), 845-860, 2011 | 18 | 2011 |
| The remarkable efficiency of a Pin-II proteinase inhibitor sans two conserved disulfide bonds is due to enhanced flexibility and hydrogen bond density in the reactive site loop RS Joshi, M Mishra, VA Tamhane, A Ghosh, U Sonavane, CG Suresh, ... Journal of Biomolecular Structure and Dynamics 32 (1), 13-26, 2014 | 17 | 2014 |
| Structural insights into human GPCR protein OA1: a computational perspective A Ghosh, U Sonavane, SK Andhirka, GK Aradhyam, R Joshi Journal of molecular modeling 18, 2117-2133, 2012 | 17 | 2012 |
| Conformational Preferences of Anticodon 3′-Adjacent Hypermodified Nucleic Acid Base cis-or trans-Zeatin and its 2-methylthio Derivative, cis-or trans-ms2Zeatin KD Sonawane, UB Sonavane, R Tewari Journal of Biomolecular Structure and Dynamics 19 (4), 637-648, 2002 | 17 | 2002 |
| Probing the wild-type HRas activation mechanism using steered molecular dynamics, understanding the energy barrier and role of water in the activation N Sharma, U Sonavane, R Joshi European Biophysics Journal 43, 81-95, 2014 | 15 | 2014 |
| N(7)‐protonation induced conformational flipping in hypermodified nucleic acid bases N6‐(N‐threonylcarbonyl)adenine and its 2‐methylthio‐ or N(6)‐methyl … UB Sonavane, KD Sonawane, A Morin, H Grosjean, R Tewari International Journal of Quantum Chemistry 75 (3), 223-229, 1999 | 14 | 1999 |
| Structural insight into the binding interactions of NTPs and nucleotide analogues to RNA dependent RNA polymerase of SARS-CoV-2 S Koulgi, V Jani, MU VN, U Sonavane, R Joshi Journal of Biomolecular Structure and Dynamics 40 (16), 7230-7244, 2022 | 13 | 2022 |
| Insights into the folding pathway of the Engrailed Homeodomain protein using replica exchange molecular dynamics simulations S Koulgi, U Sonavane, R Joshi Journal of Molecular Graphics and Modelling 29 (3), 481-491, 2010 | 13 | 2010 |
| Conformational flipping of the N (6) substituent in diprotonated N6‐(N‐glycylcarbonyl) adenines: The role of N (6) H in purine‐ring‐protonated ureido adenines KD Sonawane, UB Sonavane, R Tewari International Journal of Quantum Chemistry 78 (5), 398-405, 2000 | 13 | 2000 |
| Investigating DNA binding and conformational variation in temperature sensitive p53 cancer mutants using QM-MM simulations S Koulgi, A Achalere, U Sonavane, R Joshi PLoS One 10 (11), e0143065, 2015 | 12 | 2015 |
