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ACS Omega|December 16, 2020
Computational Study on Metal-Ion-Decorated Prismane Molecules for Selective Adsorption of CO2 from Flue Gas MixturesPadmaja D Wakchaure, Bishwajit GangulyPhysical Chemistry Chemical Physics : PCCP|December 20, 2021
Deciphering the mechanism of action of 5FDQD and the design of new neutral analogues for the FMN riboswitch: a well-tempered metadynamics simulation studyPadmaja D Wakchaure, Bishwajit GangulyThe Journal of Physical Chemistry. B|January 28, 2022
Unraveling the Role of π-Stacking Interactions in Ligand Binding to the Thiamine Pyrophosphate Riboswitch with High-level Quantum Chemical Calculations and Docking StudyPadmaja D Wakchaure, Bishwajit GangulyDalton Transactions (Cambridge, England : 2003)|March 13, 2023
Metal ion-decorated hexasilaprismane and its derivative as a molecular container for the separation of CO2 from flue gas molecules: a computational studyPadmaja D Wakchaure, Bishwajit GangulyWiley Interdisciplinary Reviews. RNA|January 3, 2023
Exploring the structure, function of thiamine pyrophosphate riboswitch, and designing small molecules for antibacterial activityPadmaja D Wakchaure, Bishwajit GangulyJournal of Molecular Graphics & Modelling|February 5, 2021
Molecular level insights into the inhibition of gene expression by thiamine pyrophosphate (TPP) analogs for TPP riboswitch: A well-tempered metadynamics simulations studyPadmaja D Wakchaure, Bishwajit GangulyJournal of Computational Chemistry|February 18, 2020
Probing the bent bonds in cyclopropane systems for gas storage and separation process: A computational studyPadmaja D Wakchaure, Bishwajit GangulyJournal of Biomolecular Structure & Dynamics|September 10, 2019
Structural insights into the interactions of flavin mononucleotide (FMN) and riboflavin with FMN riboswitch: a molecular dynamics simulation studyPadmaja D Wakchaure, Kalyanashis Jana, Bishwajit GangulyThe Journal of Physical Chemistry. B|November 16, 2020
Revealing the Inhibition Mechanism of RNA-Dependent RNA Polymerase (RdRp) of SARS-CoV-2 by Remdesivir and Nucleotide Analogues: A Molecular Dynamics Simulation StudyPadmaja D Wakchaure, Shibaji Ghosh, Bishwajit GangulyJournal of Biomolecular Structure & Dynamics|December 31, 2020
Revealing the cholinergic inhibition mechanism of Alzheimer's by galantamine: a metadynamics simulation studyShibaji Ghosh, Kalyanashis Jana, Padmaja D Wakchaure, et al.Pageof 13