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Theoretical and Computational Chemistry

Working Paper

Elucidating Biophysical Basis of Binding of Inhibitors to SARS-CoV-2 Main Protease by Using Molecular Dynamics Simulations and Free Energy Calculations

Md Fulbabu Sk, Rajarshi Roy, Nisha Amarnath Jonniya, Sayan Poddar, Parimal Kar

Version 1 posted 06 April 2020

1,116

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Theoretical and Computational Chemistry

Working Paper

Finding Potent Inhibitors Against SARS-CoV-2 Main Protease Through Virtual Screening, ADMET, and Molecular Dynamic Simulation Studies

Rajarshi Roy, Md Fulbabu Sk, Nisha Amarnath Jonniya, Sayan Poddar, Parimal Kar

Version 1 posted 24 July 2020

711

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Materials Science

Working Paper

Capsaicin Entrapment in Metal-Organic Framework Material Derived from γ-Cyclodextrin

Gangothri Venkataswamy, Nisha kiran Meena, Kavya K Naik, Nanishankar Harohally

Version 1 posted 28 November 2019

593

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Materials Science

Working Paper

Correlating topography and viscoelastic properties of Elastin-Like Polypeptide scaffolds probed at the nanoscale: Intermodulation Atomic Force Microscopy

Sebastiano Trusso, Samantha Firman, Janani Balasubramanian, Mohammad Hassan Khatami, Hendrick deHaan, Nisha Rani Agarwal

Version 2 posted 13 September 2022

332

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Biological and Medicinal Chemistry

Working Paper

Computational Investigation of Structural Dynamics of SARS-CoV-2 Methyltransferase-Stimulatory Factor Heterodimer Nsp16/nsp10 Bound to the Cofactor SAM

Md Fulbabu Sk, Nisha Amarnath Jonniya, Rajarshi Roy, Sayan Poddar, Parimal Kar

Version 1 posted 06 July 2020

458

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1

Citations

Theoretical and Computational Chemistry

Working Paper

The CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?

Nisha Mehta, Thomas Fellowes, JONATHAN WHITE, Lars Goerigk

Version 2 posted 16 March 2021

879

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Biological and Medicinal Chemistry

Working Paper

6,5-Fused Ring, C2-Salvinorin Ester, Dual Kappa and Mu Opioid Receptor Agonists as Analgesics Devoid of Anxiogenic Effects

Nicholas S. Akins, Nisha Mishra, Hannah M. Harris, Narendar Dudhipala, Seong Jong Kim, Adam W. Keasling, Soumyajit Majumdar, Jordan K. Zjawiony, Nicole Ashpole, Hoang V. Le

Version 1 posted 16 March 2021

391

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Organometallic Chemistry

Working Paper

An Umpolung Mechanism for Oxidative Addition

Nisha Rao, Jonathan Kuo

Version 1 posted 16 October 2024

137

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Nanoscience

Working Paper

Exploring the interaction of lipid bilayers with curcumin-laponite nanoparticles: implications for drug delivery and therapeutic applications

Nisha Pawar, Miriam Peña-Figueroa, Ester Verde-Sesto, Armando Maestro, Alberto Alvarez-Fernandez

Version 1 posted 30 July 2024

81

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Theoretical and Computational Chemistry

Working Paper

Cheminformatics Microservice: unifying access to open cheminformatics toolkits

Venkata Chandrasekhar, Nisha Sharma, Jonas Schaub, Christoph Steinbeck, Kohulan Rajan

Version 2 posted 12 September 2023

487

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19 results in Nisha - in Authors: Nisha -

Elucidating Biophysical Basis of Binding of Inhibitors to SARS-CoV-2 Main Protease by Using Molecular Dynamics Simulations and Free Energy Calculations

Finding Potent Inhibitors Against SARS-CoV-2 Main Protease Through Virtual Screening, ADMET, and Molecular Dynamic Simulation Studies

Capsaicin Entrapment in Metal-Organic Framework Material Derived from γ-Cyclodextrin

Correlating topography and viscoelastic properties of Elastin-Like Polypeptide scaffolds probed at the nanoscale: Intermodulation Atomic Force Microscopy

Computational Investigation of Structural Dynamics of SARS-CoV-2 Methyltransferase-Stimulatory Factor Heterodimer Nsp16/nsp10 Bound to the Cofactor SAM

The CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?

6,5-Fused Ring, C2-Salvinorin Ester, Dual Kappa and Mu Opioid Receptor Agonists as Analgesics Devoid of Anxiogenic Effects

An Umpolung Mechanism for Oxidative Addition

Exploring the interaction of lipid bilayers with curcumin-laponite nanoparticles: implications for drug delivery and therapeutic applications

Cheminformatics Microservice: unifying access to open cheminformatics toolkits

19 results in Authors: Nisha -