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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

1,078

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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

426

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1

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Energy

Working Paper

Integrated Capture and Solar-driven Utilization of CO2 from Flue Gas and Air

Sayan Kar, Motiar Rahaman, Virgil Andrei, Subhajit Bhattacharjee, Souvik Roy, Erwin Reisner

Version 1 posted 23 February 2023

1,022

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Catalysis

Working Paper

Photosensitized Nickel Catalysis Enabled Silyl Radical Mediated Direct Activation of Carbamoyl Chlorides to Access (Hetero)aryl Carbamides

Sudip Maiti, Sayan Roy, Pintu Ghosh, Debabrata Maiti

Version 1 posted 28 December 2021

887

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1

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Materials Chemistry

Working Paper

Spacer Switched Two Dimensional Tin Bromide Perovskites Leading to Ambient Stable Near Unity Photoluminescence Quantum Yield

ARNAB MANDAL, SAMRAT ROY, ANAMIKA MONDAL, BIPUL PAL, SAYAN BHATTACHARYYA, Shresth Gupta

Version 2 posted 30 August 2022

620

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Theoretical and Computational Chemistry

Working Paper

Performance of Density Functionals and Semiempirical 3c Methods for Small Gold-Thiolate Clusters

Maya Khatun, Sayan Paul, Saikat Roy, Subhasis Dey, Anakuthil Anoop

Version 3 posted 27 October 2022

382

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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

652

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Theoretical and Computational Chemistry

Working Paper

Conformational Preferences of Triantennary and Tetraantennary Hybrid N-Glycans in Solution: Insights from 20 μS Long Atomistic Molecular Dynamic Simulations

Rajarshi Roy, Sayan Poddar, Parimal Kar

Version 1 posted 27 July 2020

382

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Catalysis

Working Paper

A monometallic approach for the C(sp2)-C(sp2) cross-electrophile coupling: Bypassing the demand of transmetalation

Debabrata Maiti, Sudip Maiti, Pintu Ghosh, Dineshkumar Raja, Sudev Ghosh, Sagnik Chatterjee, Velayudham Sankar, Sayan Roy, Goutam Kumar Lahiri

Version 1 posted 25 May 2023

2,473

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9 results in Sayan Roy in Authors: Sayan Roy

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

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

Integrated Capture and Solar-driven Utilization of CO2 from Flue Gas and Air

Photosensitized Nickel Catalysis Enabled Silyl Radical Mediated Direct Activation of Carbamoyl Chlorides to Access (Hetero)aryl Carbamides

Spacer Switched Two Dimensional Tin Bromide Perovskites Leading to Ambient Stable Near Unity Photoluminescence Quantum Yield

Performance of Density Functionals and Semiempirical 3c Methods for Small Gold-Thiolate Clusters

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

Conformational Preferences of Triantennary and Tetraantennary Hybrid N-Glycans in Solution: Insights from 20 μS Long Atomistic Molecular Dynamic Simulations

A monometallic approach for the C(sp2)-C(sp2) cross-electrophile coupling: Bypassing the demand of transmetalation

9 results in Authors: Sayan Roy