Browsing by Subject Molecular dynamics
Showing results 1 to 13 of 13
| Issue Date | Title | Author(s) |
| Oct-2012 | Molecular dynamics simulations of side chain pendants of perfluorosulfonic acid polymer electrolyte membranes | Sunda, Anurag Prakash; VENKATNATHAN, ARUN; Dept. of Chemistry |
| Jan-2013 | Characterization of the structures and dynamics of phosphoric acid doped benzimidazole mixtures: a molecular dynamics study | More, Minal; Pahari, Swagata; Roy, Sudip; VENKATNATHAN, ARUN; Dept. of Chemistry |
| Sep-2019 | Computational Investigation of Structure, Dynamics and Proton Transport in Polymer Electrolyte Membrane Fuel Cells | VENKATNATHAN, ARUN; PANT, RAKESH; Dept. of Chemistry; 20133265 |
| Jan-2020 | Charge delocalization effects on Nafion structure and water/proton dynamics in hydrated environments | PANT, RAKESH; Sengupta, Soumyadipt; Lyulin, Alexey, V.; VENKATNATHAN, ARUN; Dept. of Chemistry |
| Sep-2020 | Computational investigation of a protic ionic liquid doped poly-benzimidazole fuel cell electrolyte | PANT, RAKESH; Sengupta, Soumyadipta; Lyulin, Alexey V.; VENKATNATHAN, ARUN; Dept. of Chemistry |
| May-2021 | Structural Analysis of Benzene-Methanol Azeotrope: A Molecular Dynamics Approach | MUKHERJEE, ARNAB; BHASIN, ANANT ONKAR; Dept. of Chemistry; 20182013 |
| Jun-2021 | Atomistic De-novo Inhibitor Generation-Guided Drug Repurposing for SARS-CoV-2 Spike Protein with Free Energy Validation by WellTempered Metadynamics | CHOWDHURY, RITUPARNO; ADURY, VENKATA SAI SREYAS; VIJAY, AMAL; SINGH, REMAN K.; MUKHERJEE, ARNAB; Dept. of Chemistry |
| Feb-2023 | Coupling Effects of Electrostatic Interactions and Salt Concentration Gradient in Polymer Translocation through a Nanopore: A Coarse-Grained Molecular Dynamics Simulations Study | DABHADE, AKASH; CHAUHAN, AKSHAY; CHAUDHURY, SRABANTI; Dept. of Chemistry |
| Feb-2024 | Targeting RdRp of SARS-CoV-2 with De Novo Molecule Generation | VIJAY, AMAL; ADURY, VENKATA SAI SREYAS; MUKHERJEE, ARNAB; Dept. of Chemistry |
| May-2024 | Molecular understanding of Three-Way Junction Prohead RNA (3WJ-pRNA) stability | MUKHERJEE, ARNAB; PANDA, PRATISHRUTI; Dept. of Chemistry; 20191080 |
| 2025 | NMR investigations of weak molecular interactions, with special focus on hydrogen bonding involving organic fluorine | MISHRA, SANDEEP KUMAR; Suryaprakash N.; Price, William S.; Dept. of Physics |
| May-2025 | Interatomic Interactions and Ion-Transport in a Polyoligomeric Silsesquioxane-Based Multi-Ionic Salt Electrolyte for Lithium-Ion Batteries | ARDHRA, SHYLENDRAN; Prakash, Prabhat; DEV, RABIN SIVA; Wunder, Stephanie L.; VENKATNATHAN, ARUN; Dept. of Chemistry |
| Jul-2026 | Modeling Ion Conduction in Soft Electrolytes | DEY, NAYAN; VENKATNATHAN, ARUN; Dept. of Chemistry |
