| Effect of Size and Surface Charge of Gold Nanoparticles on their Skin Permeability: A Molecular Dynamics Study R Gupta, B Rai Nature Scientific Reports, 45292, 2017 | 207 | 2017 |
| Effect of Chemical Permeation Enhancers on Skin Permeability: In silico screening using Molecular Dynamics simulations R Gupta, BS Dwadasi, B Rai, S Mitragotri Scientific reports 9 (1), 1456, 2019 | 137 | 2019 |
| Molecular dynamics simulation study of permeation of molecules through skin lipid bilayer R Gupta, DB Sridhar, B Rai The Journal of Physical Chemistry B 120 (34), 8987-8996, 2016 | 108 | 2016 |
| Permeation of nanoparticles across the intestinal lipid membrane: dependence on shape and surface chemistry studied through molecular simulations R Gupta, Y Badhe, S Mitragotri, B Rai Nanoscale 12 (11), 6318-6333, 2020 | 81 | 2020 |
| Molecular mechanism of the skin permeation enhancing effect of ethanol: A molecular dynamics study R Gupta, Y Badhe, B Rai, S Mitragotri RSC advances 10 (21), 12234-12248, 2020 | 77 | 2020 |
| Molecular dynamics simulation study of skin lipids: effects of the molar ratio of individual components over a wide temperature range R Gupta, B Rai The Journal of Physical Chemistry B 119 (35), 11643-11655, 2015 | 75 | 2015 |
| Penetration of gold nanoparticles through human skin: unraveling its mechanisms at the molecular scale R Gupta, B Rai The Journal of Physical Chemistry B 120 (29), 7133-7142, 2016 | 73 | 2016 |
| Molecular dynamics simulation study of translocation of fullerene C 60 through skin bilayer: effect of concentration on barrier properties R Gupta, B Rai Nanoscale 9 (12), 4114-4127, 2017 | 62 | 2017 |
| Molecular dynamics simulation of skin lipids: effect of ceramide chain lengths on bilayer properties R Gupta, BS Dwadasi, B Rai The Journal of Physical Chemistry B 120 (49), 12536-12546, 2016 | 58 | 2016 |
| In-silico design of nanoparticles for transdermal drug delivery application R Gupta, B Rai Nanoscale 10 (10), 4940-4951, 2018 | 51 | 2018 |
| Transdermal cellular membrane penetration of proteins with gold nanoparticles: a molecular dynamics study R Gupta, N Kashyap, B Rai Physical Chemistry Chemical Physics 19 (11), 7537-7545, 2017 | 42 | 2017 |
| In-silico skin model: a multiscale simulation study of drug transport K Gajula, R Gupta, DB Sridhar, B Rai Journal of chemical information and modeling 57 (8), 2027-2034, 2017 | 39 | 2017 |
| Electroporation of skin stratum corneum lipid bilayer and molecular mechanism of drug transport: A molecular dynamics study R Gupta, B Rai Langmuir 34 (20), 5860-5870, 2018 | 36 | 2018 |
| Structural and barrier properties of the skin ceramide lipid bilayer: a molecular dynamics simulation study Y Badhe, R Gupta, B Rai Journal of molecular modeling 25 (5), 140, 2019 | 32 | 2019 |
| Impact of the ceramide subspecies on the nanostructure of stratum corneum lipids using neutron scattering and molecular dynamics simulations. Part I: impact of CER [NS] T Schmitt, R Gupta, S Lange, S Sonnenberger, B Dobner, T Hauß, B Rai, ... Chemistry and physics of lipids 214, 58-68, 2018 | 32 | 2018 |
| In-silico prediction of sweetness using structure-activity relationship models A Goel, K Gajula, R Gupta, B Rai Food chemistry 253, 127-131, 2018 | 32 | 2018 |
| Effect of surface coverage and chemistry on self-assembly of monolayer protected gold nanoparticles: a molecular dynamics simulation study DB Sridhar, R Gupta, B Rai Physical Chemistry Chemical Physics 20 (40), 25883-25891, 2018 | 31 | 2018 |
| In silico design of peptides with binding to the receptor binding domain (RBD) of the SARS-CoV-2 and their utility in bio-sensor development for SARS-CoV-2 detection Y Badhe, R Gupta, B Rai RSC advances 11 (7), 3816-3826, 2021 | 29 | 2021 |
| In-silico screening of database for finding potential sweet molecules: A combined data and structure based modeling approach A Goel, K Gajula, R Gupta, B Rai Food Chemistry 343, 128538, 2021 | 24 | 2021 |
| Investigating the nanostructure of a CER [NP]/CER [AP]-based stratum corneum lipid matrix model: A combined neutron diffraction & molecular dynamics simulations approach Y Badhe, T Schmitt, R Gupta, B Rai, RHH Neubert Biochimica et Biophysica Acta (BBA)-Biomembranes 1864 (10), 184007, 2022 | 14 | 2022 |
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