Publications by authors named "Arup Kumar Pathak"

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Retraction Note: Experimental and theoretical validation for transmutation of palladium at electrochemical interfaces.
Trilochan Gadly, Suhas Phapale, Sunita Gamre, Pankaj Jain, Harishyam Kumar, Arup Kumar Pathak

Sci Rep· August 2025

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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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Structure-Activity Relationship of Ciprofloxacin towards S-Spike Protein of SARS-CoV-2: Synthesis and Evaluation.
Sahil Kumar, Papiya Dey, Arup Kumar Pathak, Amey Wadawale, Dharmendra K Maurya

J Chem Inf Model· January 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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Experimental and theoretical validation for transmutation of palladium at electrochemical interfaces.
Trilochan Gadly, Suhas Phapale, Sunita Gamre, Pankaj Jain, Harishyam Kumar, Arup Kumar Pathak

Sci Rep· September 2024

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Linkage Isomers of Triangular Pd Metallacycles and Catalysis in Aqueous Suzuki Coupling Reaction.
Kamal R Chaudhari, Amey P Wadawale, Arup Kumar Pathak, Sandip Dey

Inorg Chem· January 2024

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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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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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Xantphos-Capped Pd(II) and Pt(II) Macrocycles of Aryldithiolates: Structural Variation and Catalysis in C-C Coupling Reaction.
Pravin A Mane, Sandip Dey, Arup Kumar Pathak, Mukesh Kumar, Nattamai Bhuvanesh

Inorg Chem· March 2019

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Effect of pH on the hinge region of influenza viral protein: a combined constant pH and well-tempered molecular dynamics study.
Arup Kumar Pathak

J Phys Condens Matter· May 2018

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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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An ab Initio Study on the Structure, Energetics, and Spectra of Cl···(CO) Clusters.
Arup Kumar Pathak

J Phys Chem A· December 2016

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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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A theoretical study on structures, energetics, and spectra of Br-.nCO2 clusters: towards bridging the gap between micro-domain and macro-domain.
Arup Kumar Pathak

J Chem Phys· June 2012

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Conformationally averaged vertical detachment energy of finite size NO3(-)·nH2O clusters: a route connecting few to many.
Arup Kumar Pathak, Alok Kumar Samanta, Dilip Kumar Maity

Phys Chem Chem Phys· April 2011

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Global minimum-energy structure and spectroscopic properties of I2(*-) x n H2O clusters: a Monte Carlo simulated annealing study.
Arup Kumar Pathak, Tulsi Mukherjee, Dilip Kumar Maity

Chemphyschem· January 2010

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