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Theoretical and Computational Chemistry

Working Paper

Targeting RdRp of SARS-CoV-2 with de novo molecule generation

Amal Vijay, Venkata Sai Sreyas Adury, Arnab Mukherjee

Version 1 posted 10 May 2023

236

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Theoretical and Computational Chemistry

Working Paper

Memory Effects Explain the Fractional Viscosity Dependence of Rates associated with Internal Friction: Simple Models and Applications to Butane Dihedral Rotation

Bikirna Roy, V. M. Hridya, Arnab Mukherjee

Version 2 posted 05 September 2024

117

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Theoretical and Computational Chemistry

Working Paper

SPOTLIGHT: Structure-based Prediction and Optimization Tool for LIgand Generation on Hard-to-drug Targets - Combining Deep Reinforcement Learning with Physics-based de novo drug design

Venkata Sai Sreyas Adury, Arnab Mukherjee

Version 1 posted 05 July 2023

264

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Earth, Space, and Environmental Chemistry

Working Paper

Validation of In-field Calibration for Low-Cost Sensors Measuring Ambient Particulate Matter in Kolkata, India

Siddharth Nobell, Arnab Majumdar, Shovon Mukherjee, Sukumar Chakraborty, Sanjoy Chatterjee, Soumitra Bose, Anindita Dutta, Sandhya Sethuraman, Daniel Westervelt, Shairik Sengupta, Rakhi Basu, V. Faye McNeill

Version 2 posted 21 June 2023

321

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Theoretical and Computational Chemistry

Working Paper

Molecular insights into the Stereospecificity of Arginine in RNA tetraloop folding

Amal Vijay, Arnab Mukherjee

Version 1 posted 25 January 2023

235

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Earth, Space, and Environmental Chemistry

Review

Critical review on uranium and arsenic content and their chemical mobilization in the groundwater: A case study of the Malwa region Punjab, India

vajinder kumar, Sandip Saha, Avneesh Kumar, Arnab Maity, Tirtha Mukherjee, Atul Kumar

Version 2 posted 02 November 2022

642

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Biological and Medicinal Chemistry

Working Paper

Accurate Prediction of B-form/A-form DNA Conformation Propensity from Primary Sequence: A Machine Learning and Free energy Handshake

Abhijit Gupta, Mandar Kulkarni, Arnab Mukherjee

Version 3 posted 30 November 2020

865

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Theoretical and Computational Chemistry

Working Paper

Generate, Repurpose, Validate: A Receptor-Mediated Atom-by-Atom Drug Generation for SARS-Cov-2 Spike Protein and Similarity-Mapped Drug Repurposing for COVID-19 with Rigorous Free Energy Validation Using Well-Tempered Metadynamics

Rituparno Chowdhury, Venkata Sai Sreyas Adury, Amal Vijay, Reman K. Singh, Arnab Mukherjee

Version 1 posted 18 May 2020

1,077

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2

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8 results in Arnab Mukherjee in Authors: Arnab Mukherjee

Targeting RdRp of SARS-CoV-2 with de novo molecule generation

Memory Effects Explain the Fractional Viscosity Dependence of Rates associated with Internal Friction: Simple Models and Applications to Butane Dihedral Rotation

SPOTLIGHT: Structure-based Prediction and Optimization Tool for LIgand Generation on Hard-to-drug Targets - Combining Deep Reinforcement Learning with Physics-based de novo drug design

Validation of In-field Calibration for Low-Cost Sensors Measuring Ambient Particulate Matter in Kolkata, India

Molecular insights into the Stereospecificity of Arginine in RNA tetraloop folding

Critical review on uranium and arsenic content and their chemical mobilization in the groundwater: A case study of the Malwa region Punjab, India

Accurate Prediction of B-form/A-form DNA Conformation Propensity from Primary Sequence: A Machine Learning and Free energy Handshake

Generate, Repurpose, Validate: A Receptor-Mediated Atom-by-Atom Drug Generation for SARS-Cov-2 Spike Protein and Similarity-Mapped Drug Repurposing for COVID-19 with Rigorous Free Energy Validation Using Well-Tempered Metadynamics

8 results in Authors: Arnab Mukherjee