| 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 | 107 | 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 | 98 | 2016 |
| 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 | 54 | 2016 |
| 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 | 36 | 2017 |
| Realistic microstructure evolution of complex Ta-Nb-Hf-Zr high-entropy alloys by simulation techniques S Mishra, S Maiti, BS Dwadasi, B Rai Scientific reports 9 (1), 16337, 2019 | 25 | 2019 |
| 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 | 25 | 2018 |
| Interfacial structure in the liquid–liquid extraction of rare earth elements by phosphoric acid ligands: A molecular dynamics study BS Dwadasi, SG Srinivasan, B Rai Physical Chemistry Chemical Physics 22 (7), 4177-4192, 2020 | 10 | 2020 |
| Differential stabilization of the metal–ligand complexes between organic and aqueous phases drives the selectivity of phosphoric acid ligands toward heavier rare earth elements BS Dwadasi, S Gupta, S Daware, S Goverapet Srinivasan, B Rai Industrial & Engineering Chemistry Research 57 (50), 17209-17217, 2018 | 8 | 2018 |
| Materials design in digital era: Challenges and opportunities D Jain, BS Dwadasi, D Kumar, S Mishra, B Ravikumar, R Gupta, ... Transactions of the Indian Institute of Metals 72, 2199-2208, 2019 | 2 | 2019 |
| Constant pH molecular dynamics simulations of membrane proteins BS Dwadasi, HR Zhekova, SY Noskov, DR Salahub, PD Tieleman Biophysical Journal 122 (3), 424a, 2023 | | 2023 |
| Method and system for in silico testing of actives on human skin R Gupta, K Gajula, B Dwadasi, B Rai US Patent 11,488,686, 2022 | | 2022 |
| QM/MM Simulations of Proteins: Is Explicit Inclusion of Polarization on the Horizon? SB Dwadasi, KS Amin, DR Salahub, SY Noskov | | 2021 |
| Method and system for testing of active molecules using molecular simulation of skin membrane R Gupta, BS Dwadasi, B Rai US Patent 10,720,228, 2020 | | 2020 |
| Multiscale Modeling of Drug Transport through Human Skin Stratum Corneum K Gajula, R Gupta, DB Sridhar, B Rai 2017 AIChE Annual Meeting, 2017 | | 2017 |
| A Computational Study on the Transport of Actives through Skin Layers K Gajula, R Gupta, DB Sridhar, B Rai 2017 AIChE Annual Meeting, 2017 | | 2017 |
| In-silico skin model: A tool for virtual testing of formulations R Gupta, BS Dwadasi, B Rai 2016 IEEE 23rd International Conference on High Performance Computing …, 2016 | | 2016 |
| Molecular Dynamics Simulation Study of Permeation of Molecules through Skin Lipid Bilayer G Rakesh, DB Sridhar, R Beena | | 2016 |
| Molecular Dynamics Simulation of Skin Lipids: Effect of Ceramide Chain Lengths on Bilayer Properties G Rakesh, DB Sridhar, R Beena | | 2016 |
Rakesh GuptaScientist, TCS ResearchVerified email at tcs.com
Rakesh GuptaScientist, TCS ResearchVerified email at tcs.com