| 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 | 55 | 2021 |
| 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 |
| 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 |
| 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 |
| QM-MM simulations on p53-DNA complex: a study of hot spot and rescue mutants S Koulgi, A Achalere, N Sharma, U Sonavane, R Joshi Journal of molecular modeling 19, 5545-5559, 2013 | 10 | 2013 |
| Molecular dynamics of hERG channel: insights into understanding the binding of small molecules for detuning cardiotoxicity S Koulgi, V Jani, V Nair, JS Saini, S Phukan, U Sonavane, R Joshi, ... Journal of Biomolecular Structure and Dynamics 40 (13), 5996-6012, 2022 | 7 | 2022 |
| An insight into the inhibitory mechanism of phytochemicals and FDA-approved drugs on the ACE2–Spike complex of SARS-CoV-2 using computational methods V Jani, S Koulgi, VNM Uppuladinne, U Sonavane, R Joshi Chemical Papers 75 (9), 4625-4648, 2021 | 6 | 2021 |
| Understanding the binding affinities between SFRP1CRD, SFRP1Netrin, Wnt5B and frizzled receptors 2, 3 and 7 using MD simulations RR Sunkara, S Koulgi, V Jani, N Gadewal, U Sonavane, R Joshi, ... Journal of Biomolecular Structure and Dynamics 40 (15), 6831-6844, 2022 | 4 | 2022 |
| Phytochemicals from AYUSH-64 screened against main protease and spike protein of Omicron variant of SARS-CoV-2 using ensemble docking approach S Koulgi, V Jani, VNM Uppuladinne, U Sonavane, R Joshi, S Thrigulla, ... OSF Preprints 19, 2022 | 4 | 2022 |
| Computational drug repurposing studies on the ACE2-Spike (RBD) interface of SARS-CoV-2 V Jani, S Koulgi, MU VN, U Sonavane, R Joshi | 4 | 2020 |
| TANGO: A high through‐put conformation generation and semiempirical method‐based optimization tool for ligand molecules V Gavane, S Koulgi, V Jani, MVN Uppuladinne, U Sonavane, R Joshi Journal of Computational Chemistry 40 (7), 900-909, 2019 | 4 | 2019 |
| Markov State Modeling Analysis Captures Changes in the Temperature-Sensitive N-Terminal and β-Turn Regions of the p53 DNA-Binding Domain S Koulgi, A Achalere, U Sonavane, R Joshi Journal of Chemical Information and Modeling 62 (24), 6449-6461, 2022 | 2 | 2022 |
| Balchaturbhadra Churna as a potential medicine for SARS-CoV2 infection in pediatric setting: An: in silico: study KR Choudhary, SR Thrigulla, MS Gundeti, P Mantena, S Koulgi, V Jani, ... AYU (An International Quarterly Journal of Research in Ayurveda) 43 (4), 146-158, 2022 | 1 | 2022 |
| A Deep Dive into the Conformational Dynamics of CYP3A4: Understanding the Binding of Homotropic and Non‐homotropic Ligands for Mitigating Drug‐Drug interaction (DDI) S Koulgi, V Jani, S Phukan, U Sonavane, R Joshi, RK Kamboj, V Palle ChemistrySelect 7 (17), e202200249, 2022 | 1 | 2022 |
| Turbo Analytics: Applications of Big Data and HPC in Drug Discovery RR Joshi, U Sonavane, V Jani, A Saxena, S Koulgi, M Uppuladinne, ... Structural Bioinformatics: Applications in Preclinical Drug Discovery …, 2019 | 1 | 2019 |
| Unlocking the potential of RNAi as a therapeutic strategy against infectious viruses: an in-silico study MVN Uppuladinne, S Koulgi, V Jani, U Sonavane, R Joshi Chemical Papers 78 (3), 1537-1552, 2024 | | 2024 |
| Studying early structural changes in SOS1 mediated KRAS activation mechanism K Bhadhadhara, V Jani, S Koulgi, U Sonavane, R Joshi Current Research in Structural Biology 7, 100115, 2024 | | 2024 |
| Hadoop Spark Based Hydrogen Bond Analysis Tool (H-BAT) for Molecular Dynamics Simulation Trajectory Data S Malviya, RE Periyasamy, V Jani, M Uppuladinne, AS VN, S Koulgi, ... | | 2020 |
