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Theoretical and Computational Chemistry

Diffusion trapped oxygen in oxide derived Copper electrocatalyst in CO2 reduction

Zan Lian, Federico Dattila, Núria López

Version 1 posted 24 March 2023

450

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1

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Biological and Medicinal Chemistry

Active site sequence representation of human kinases outperforms full sequence for affinity prediction and inhibitor generation: 3D effects in a 1D model

Jannis Born, Tien Huynh, Astrid Stroobants, Wendy Cornell, Matteo Manica

Version 4 posted 29 October 2021

744

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Theoretical and Computational Chemistry

Compilation of Potential Protein Targets for SARS-CoV-2: Preparation of Homology Model and Active Site Determination for Future Rational Antiviral Design

Sourav Pal, Dr. Arindam Talukdar

Version 1 posted 06 April 2020

1,313

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CH4-to-CH3OH on Mononuclear Cu(II) Sites Supported on Al2O3: Structure of Active Sites from Electron Paramagnetic Resonance

Jordan Meyet, Anton Ashuiev, Gina Noh, Mark Newton, Daniel Klose, Keith Searles, Alexander van Bavel, Andrew Horton, Gunnar Jeschke, Jeroen A. van Bokhoven, Christophe Copéret

Version 2 posted 17 February 2021

700

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Biological and Medicinal Chemistry

In Silico Screening of Naturally Occurring Coumarin Derivatives for the Inhibition of the Main Protease of SARS-CoV-2

Sona Lyndem, Sharat Sarmah, Sourav Das, Atanu Singha Roy

Version 1 posted 05 May 2020

1,024

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1

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