| Comparing van der Waals Density Functionals for CO2 Adsorption in Metal Organic Frameworks MK Rana, HS Koh, J Hwang, DJ Siegel The Journal of Physical Chemistry C 116 (32), 16957-16968, 2012 | 94 | 2012 |
| Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet MK Rana, A Chandra The Journal of Chemical Physics 138 (20), 2013 | 74 | 2013 |
| Predicting methane storage in open-metal-site metal–organic frameworks HS Koh, MK Rana, AG Wong-Foy, DJ Siegel The Journal of Physical Chemistry C 119 (24), 13451-13458, 2015 | 70 | 2015 |
| Thermodynamic screening of metal-substituted MOFs for carbon capture HS Koh, MK Rana, J Hwang, DJ Siegel Physical Chemistry Chemical Physics 15 (13), 4573-4581, 2013 | 68 | 2013 |
| Binding mechanism and structural insights into the identified protein target of COVID-19 and importin-α with in-vitro effective drug ivermectin PS Sen Gupta, S Biswal, SK Panda, AK Ray, MK Rana Journal of Biomolecular Structure and Dynamics 40 (5), 2217-2226, 2022 | 62 | 2022 |
| Methane storage in metal-substituted metal–organic frameworks: thermodynamics, usable capacity, and the impact of enhanced binding sites MK Rana, HS Koh, H Zuberi, DJ Siegel The Journal of Physical Chemistry C 118 (6), 2929-2942, 2014 | 51 | 2014 |
| ACE-2-derived biomimetic peptides for the inhibition of spike protein of SARS-CoV-2 SK Panda, PS Sen Gupta, S Biswal, AK Ray, MK Rana Journal of Proteome Research 20 (2), 1296-1303, 2021 | 45 | 2021 |
| Computer-aided discovery of bis-indole derivatives as multi-target drugs against cancer and bacterial infections: DFT, docking, virtual screening, and molecular dynamics studies PSS Gupta, HR Bhat, S Biswal, MK Rana Journal of Molecular Liquids 320, 114375, 2020 | 45 | 2020 |
| Binding insight of clinically oriented drug famotidine with the identified potential target of SARS-CoV-2 PS Sen Gupta, S Biswal, D Singha, MK Rana Journal of Biomolecular Structure and Dynamics 39 (14), 5327-5333, 2021 | 38 | 2021 |
| Gas sensing behavior of metal-phthalocyanines: Effects of electronic structure on sensitivity MK Rana, M Sinha, S Panda Chemical Physics 513, 23-34, 2018 | 36 | 2018 |
| Anti-HIV potential of diarylpyrimidine derivatives as non-nucleoside reverse transcriptase inhibitors: design, synthesis, docking, TOPKAT analysis and molecular dynamics … VK Singh, R Srivastava, PSS Gupta, F Naaz, H Chaurasia, R Mishra, ... Journal of Biomolecular Structure and Dynamics 39 (7), 2430-2446, 2021 | 34 | 2021 |
| Alkylated benzimidazoles: Design, synthesis, docking, DFT analysis, ADMET property, molecular dynamics and activity against HIV and YFV R Srivastava, SK Gupta, F Naaz, PSS Gupta, M Yadav, VK Singh, A Singh, ... Computational biology and chemistry 89, 107400, 2020 | 31 | 2020 |
| Estimation of partial charges in small zeolite imidazolate frameworks from density functional theory calculations MK Rana, FG Pazzona, GB Suffritti, P Demontis, M Masia Journal of chemical theory and computation 7 (6), 1575-1582, 2011 | 31 | 2011 |
| Filled and empty states of carbon nanotubes in water: Dependence on nanotube diameter, wall thickness and dispersion interactions M Rana, A Chandra Journal of chemical sciences 119, 367-376, 2007 | 30 | 2007 |
| A “Thermodynamically Stable” 2D Nickel Metal–Organic Framework over a Wide pH Range with Scalable Preparation for Efficient C2s over C1 Hydrocarbon … R Sahoo, S Chand, M Mondal, A Pal, SC Pal, MK Rana, MC Das Chemistry–A European Journal 26 (55), 12624-12631, 2020 | 29 | 2020 |
| Triazine skeletal covalent organic frameworks: A versatile highly positive surface potential triboelectric layer for energy harvesting and self-powered applications S Hajra, J Panda, J Swain, HG Kim, M Sahu, MK Rana, R Samantaray, ... Nano Energy 101, 107620, 2022 | 25 | 2022 |
| Designing AbhiSCoVac-A single potential vaccine for all ‘corona culprits’: Immunoinformatics and immune simulation approaches A Choudhury, PSS Gupta, SK Panda, MK Rana, S Mukherjee Journal of molecular liquids 351, 118633, 2022 | 25 | 2022 |
| Repurposing of FDA-approved drugs as potential inhibitors of the SARS-CoV-2 main protease: Molecular insights into improved therapeutic discovery AK Ray, PSS Gupta, SK Panda, S Biswal, U Bhattacharya, MK Rana Computers in biology and medicine 142, 105183, 2022 | 23 | 2022 |
| Designing efficient multi-epitope peptide-based vaccine by targeting the antioxidant thioredoxin of bancroftian filarial parasite S Gorai, NC Das, PSS Gupta, SK Panda, MK Rana, S Mukherjee Infection, Genetics and Evolution 98, 105237, 2022 | 23 | 2022 |
| Ivermectin, famotidine, and doxycycline: A suggested combinatorial therapeutic for the treatment of COVID-19 PS Sen Gupta, MK Rana ACS Pharmacology & Translational Science 3 (5), 1037-1038, 2020 | 23 | 2020 |
Parth Sarthi Sen GuptaDepartment of Chemistry,Indian Institute of Science Education and Research (IISER) Berhampur, OdishaVerified email at iiserbpr.ac.in
