Publications by authors named "Tusar Bandyopadhyay"

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T
Tuning the lanthanide binding tags for preferential actinide chelation: an all atom molecular dynamics study.
Vijayakriti Mishra, Mahesh Sundararajan, Arup Kumar Pathak, Pramilla D Sawant, Tusar Bandyopadhyay

Phys Chem Chem Phys· February 2025

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Fatty acid influence on zinc and uranyl ion binding to human serum albumin: an all atoms molecular dynamics investigation.
Vijayakriti Mishra, Arup Kumar Pathak, Pramilla D Sawant, Tusar Bandyopadhyay

J Biomol Struct Dyn· November 2024

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Unbinding of hACE2 and inhibitors from the receptor binding domain of SARS-CoV-2 spike protein.
Lokpati Mishra, Tusar Bandyopadhyay

J Biomol Struct Dyn· May 2023

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Heat-induced transitions of an empty minute virus of mice capsid in explicit water: all-atom MD simulation.
Arup Kumar Pathak, Tusar Bandyopadhyay

J Biomol Struct Dyn· December 2022

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Binding of human serum albumin with uranyl ion at various pH: an all atom molecular dynamics study.
Vijayakriti Mishra, Arup Kumar Pathak, Tusar Bandyopadhyay

J Biomol Struct Dyn· September 2022

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MD simulation reveals differential binding of Cm(III) and Th(IV) with serum transferrin at acidic pH.
Lokpati Mishra, Mahesh Sundararajan, Tusar Bandyopadhyay

Proteins· February 2021

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Quantum chemical and well-tempered metadynamics study to design adenine analogs for orthogonal Preq riboswitch.
Kalyanashis Jana, Padmaja D Wakchaure, Shibaji Ghosh, Tusar Bandyopadhyay, Bishwajit Ganguly

J Biomol Struct Dyn· September 2020

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Molecular dynamics simulations of plutonium binding and its decorporation from the binding-cleft of human serum transferrin.
Lokpati Mishra, Mahesh Sundararajan, Tusar Bandyopadhyay

J Biol Inorg Chem· March 2020

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Temperature Induced Dynamical Transition of Biomolecules in Polarizable and Nonpolarizable TIP3P Water.
Arup Kumar Pathak, Tusar Bandyopadhyay

J Chem Theory Comput· April 2019

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Binding of Cm(III) and Th(IV) with Human Transferrin at Serum pH: Combined QM and MD Investigations.
Lokpati Mishra, Pramilla Damodar Sawant, Mahesh Sundararajan, Tusar Bandyopadhyay

J Phys Chem B· April 2019

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Stereoselective Metabolism of Omeprazole by Cytochrome P450 2C19 and 3A4: Mechanistic Insights from DFT Study.
Kalyanashis Jana, Tusar Bandyopadhyay, Bishwajit Ganguly

J Phys Chem B· June 2018

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Dynamic Mechanism of a Fluorinated Oxime Reactivator Unbinding from AChE Gorge in Polarizable Water.
Arup K Pathak, Tusar Bandyopadhyay

J Phys Chem B· April 2018

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Designed inhibitors with hetero linkers for gastric proton pump H,K-ATPase: Steered molecular dynamics and metadynamics studies.
Kalyanashis Jana, Tusar Bandyopadhyay, Bishwajit Ganguly

J Mol Graph Model· November 2017

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Divalent ions are potential permeating blockers of the non-selective NaK ion channel: combined QM and MD based investigations.
Biswajit Sadhu, Mahesh Sundararajan, Tusar Bandyopadhyay

Phys Chem Chem Phys· October 2017

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Water isotope effect on the thermostability of a polio viral RNA hairpin: A metadynamics study.
Arup K Pathak, Tusar Bandyopadhyay

J Chem Phys· April 2017

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Unbinding of fluorinated oxime drug from the AChE gorge in polarizable water: a well-tempered metadynamics study.
Arup Kumar Pathak, Tusar Bandyopadhyay

Phys Chem Chem Phys· February 2017

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Revealing the Mechanistic Pathway of Acid Activation of Proton Pump Inhibitors To Inhibit the Gastric Proton Pump: A DFT Study.
Kalyanashis Jana, Tusar Bandyopadhyay, Bishwajit Ganguly

J Phys Chem B· December 2016

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O
Ortho-7 bound to the active-site gorge of free and OP-conjugated acetylcholinesterase: cation-π interactions.
Arup Kumar Pathak, Tusar Bandyopadhyay

Biopolymers· January 2016

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Efficient Separation of Europium Over Americium Using Cucurbit-[5]-uril Supramolecule: A Relativistic DFT Based Investigation.
Biswajit Sadhu, Mahesh Sundararajan, Tusar Bandyopadhyay

Inorg Chem· January 2016

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Protein-Drug Interactions with Effective Polarization in Polarizable Water: Oxime Unbinding from AChE Gorge.
Arup K Pathak, Tusar Bandyopadhyay

J Phys Chem B· November 2015

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Selectivity of a Singly Permeating Ion in Nonselective NaK Channel: Combined QM and MD Based Investigations.
Biswajit Sadhu, Mahesh Sundararajan, Tusar Bandyopadhyay

J Phys Chem B· October 2015

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Water-Mediated Differential Binding of Strontium and Cesium Cations in Fulvic Acid.
Biswajit Sadhu, Mahesh Sundararajan, Tusar Bandyopadhyay

J Phys Chem B· August 2015

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An ultrafast molecular rotor based ternary complex in a nanocavity: a potential "turn on" fluorescence sensor for the hydrocarbon chain.
Sushant Murudkar, Aruna K Mora, Prabhat K Singh, Tusar Bandyopadhyay, Sukhendu Nath

Phys Chem Chem Phys· February 2015

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Unbinding free energy of acetylcholinesterase bound oxime drugs along the gorge pathway from metadynamics-umbrella sampling investigation.
Arup K Pathak, Tusar Bandyopadhyay

Proteins· September 2014

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Deciphering the binding modes of hematoporphyrin to bovine serum albumin.
Mohammed Ahmed, Apurav Guleria, Ajay K Singh, Tusar Bandyopadhyay, Sisir K Sarkar

Indian J Biochem Biophys· June 2014

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