| Revealing the inhibition mechanism of RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2 by remdesivir and nucleotide analogues: A molecular dynamics simulation study PD Wakchaure, S Ghosh, B Ganguly The Journal of Physical Chemistry B 124 (47), 10641-10652, 2020 | 41 | 2020 |
| A highly selective turn-on biosensor for measuring spermine/spermidine in human urine and blood RR Nair, S Debnath, S Das, P Wakchaure, B Ganguly, PB Chatterjee ACS Applied Bio Materials 2 (6), 2374-2387, 2019 | 29 | 2019 |
| Structure investigation, enrichment analysis and structure-based repurposing of FDA-approved drugs as inhibitors of BET-BRD4 P Wakchaure, R Velayutham, KK Roy Journal of Biomolecular Structure and Dynamics 37 (12), 3048-3057, 2019 | 15 | 2019 |
| Revealing the cholinergic inhibition mechanism of Alzheimer’s by galantamine: A metadynamics simulation study S Ghosh, K Jana, PD Wakchaure, B Ganguly Journal of Biomolecular Structure and Dynamics 40 (11), 5100-5111, 2022 | 7 | 2022 |
| Molecular level insights into the inhibition of gene expression by thiamine pyrophosphate (TPP) analogs for TPP riboswitch: A well-tempered metadynamics simulations study PD Wakchaure, B Ganguly Journal of Molecular Graphics and Modelling 104, 107849, 2021 | 7 | 2021 |
| Unraveling the role of π-stacking interactions in ligand binding to the thiamine pyrophosphate riboswitch with high-level quantum chemical calculations and docking study PD Wakchaure, B Ganguly The Journal of Physical Chemistry B 126 (5), 1076-1084, 2022 | 5 | 2022 |
| Computational Study on Metal-Ion-Decorated Prismane Molecules for Selective Adsorption of CO2 from Flue Gas Mixtures PD Wakchaure, B Ganguly ACS omega 5 (48), 31146-31155, 2020 | 5 | 2020 |
| Structural insights into the interactions of flavin mononucleotide (FMN) and riboflavin with FMN riboswitch: A molecular dynamics simulation study PD Wakchaure, K Jana, B Ganguly Journal of Biomolecular Structure and Dynamics 38 (13), 3856-3866, 2020 | 4 | 2020 |
| Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational study PD Wakchaure, B Ganguly Journal of Computational Chemistry 41 (13), 1271-1284, 2020 | 4 | 2020 |
| Exploring the structure, function of thiamine pyrophosphate riboswitch, and designing small molecules for antibacterial activity PD Wakchaure, B Ganguly Wiley Interdisciplinary Reviews: RNA 14 (4), e1774, 2023 | 2 | 2023 |
| Deciphering the mechanism of action of 5FDQD and the design of new neutral analogues for the FMN riboswitch: a well-tempered metadynamics simulation study PD Wakchaure, B Ganguly Physical Chemistry Chemical Physics 24 (2), 817-828, 2022 | 2 | 2022 |
| Tuning the electronic effects in designing ligands for the inhibition of rotamase activity of FK506 binding protein PD Wakchaure, B Ganguly Theoretical Chemistry Accounts 140 (1), 5, 2021 | 2 | 2021 |
| The mechanism of conversion of substituted glycals to chiral acenes via Diels–Alder reaction: a computational study K Jana, PD Wakchaure, N Hussain, D Mukherjee, B Ganguly Organic & Biomolecular Chemistry 19 (28), 6353-6367, 2021 | 1 | 2021 |
| Probing the Role of Imidazopyridine and Imidazophosphorine Scaffolds To Design Novel Proton Pump Inhibitor for H+,K+-ATPase: A DFT Study K Jana, S Ghosh, PD Wakchaure, T Bandyopadhyay, B Ganguly ACS Omega 4 (1), 1311-1321, 2019 | 1 | 2019 |
| Dactylides A−C, three new bioactive 22-membered macrolides produced by Dactylosporangium aurantiacum BGPBS Pankaj Kumar, Yedukondalu Nalli, Sanju Singh, Padmaja D. Wakchaure ... The Journal of Antibiotics, 2023 | | 2023 |
| Metal ion-decorated hexasilaprismane and its derivative as a molecular container for the separation of CO 2 from flue gas molecules: a computational study PD Wakchaure, B Ganguly Dalton Transactions 52 (14), 4336-4348, 2023 | | 2023 |
| Quantum chemical and well-tempered metadynamics study to design adenine analogs for orthogonal Preq1 riboswitch K Jana, PD Wakchaure, S Ghosh, T Bandyopadhyay, B Ganguly Journal of Biomolecular Structure and Dynamics 38 (15), 4635-4643, 2020 | | 2020 |
| Mutation-Induced Conformational Changes and Energetics for Binding of FMN Ligand in Flavin Mononucleotide Riboswitch by Molecular Dynamics Simulations PDW B. Ganguly Croatica Chemica Acta 92 (2), P1-P7, 2019 | | 2019 |
Dr. Bishwajit GangulyCentral Salt and Marine Chemicals Research InstituteVerified email at csmcri.org
