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Theoretical and Computational Chemistry

Working Paper

Targeting Allosteric Pockets of SARS-CoV-2 Main Protease Mpro

Zahoor Ahmad Bhat, Dheeraj Chitara, Jawed Iqbal1, Sanjeev. B.S., Arumugam Madhumalar

Version 2 posted 26 August 2020

1,084

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1

Citations

Biological and Medicinal Chemistry

Working Paper

Protein Footprinting, Conformational Dynamics and Interface-Adjacent Neutralization ‘Hotspots’ in the SARS-CoV-2 Spike Protein Receptor Binding Domain / Human ACE2 Interaction

Dominic Narang, Matthew Balmer, D. Andrew James, Derek Wilson

Version 1 posted 18 December 2020

494

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Biological and Medicinal Chemistry

Working Paper

NetSci: A Library for High Performance Biomolecular Simulation Network Analysis Computation

Andrew Stokely, Lane Votapka, Marcus Hock, Abigail Teitgen, J Andrew McCammon, Andrew McCullough, Rommie Amaro

Version 1 posted 28 May 2024

207

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Biological and Medicinal Chemistry

Working Paper

FASTDock: A Pipeline for Allosteric Drug Discovery

Furyal Ahmed, Charles Brooks

Version 1 posted 21 June 2023

516

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Analytical Chemistry

Working Paper

Native Mass Spectrometry Dissects the Structural Dynamics of an Allosteric Heterodimer of SARS-CoV-2 Nonstructural Proteins

Stephanie Thibert, Deseree Reid, Jesse Wilson, Rohith Varikoti, Natalia Maltseva, Katherine Schultz, Agustin Kruel, Gyorgy Babnigg, Andrzej Joachimiak, Neeraj Kumar, Mowei Zhou

Version 1 posted 04 September 2023

330

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Biological and Medicinal Chemistry

Review

NMR and smFRET insights into fast protein motions and their relation to function

Paul Schanda, Gilad Haran

Version 2 posted 02 August 2023

391

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Biological and Medicinal Chemistry

Review

Running and analyzing massively parallel molecular simulations

Sukrit Singh, Sonya Hanson

Version 1 posted 15 October 2024

365

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Theoretical and Computational Chemistry

Working Paper

Omicron P132H of SARS-CoV-2 Mpro is an allosteric mutant involved in modulating the dynamics of catalytic site entry loop

Zahoor Ahmad Bhat, Mohd Muzammil Khan, Jawed Iqbal, Ayyub Rehman, Arumugam Madhumalar

Version 2 posted 18 May 2023

221

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Biological and Medicinal Chemistry

Working Paper

Allosteric Modulation of PCSK9-LDLR Interaction: Can Structureless Loops be Drug Targets?

Ipsita Basu, Krishnendu Sinha, Zacharia Shah, Salim Shah, Suman Chakrabarty

Version 1 posted 31 October 2022

439

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Catalysis

Working Paper

Mechanism Reveals a Novel Site for Allosteric Inhibition of Carcinogenic Activity of Human 3-Phosphoglycerate Dehydrogenase

Ankita Tripathi, Qinghua Liao, Kshatresh Dubey

Version 1 posted 04 December 2023

179

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19 results in allostery in Keywords: allostery

Targeting Allosteric Pockets of SARS-CoV-2 Main Protease Mpro

Protein Footprinting, Conformational Dynamics and Interface-Adjacent Neutralization ‘Hotspots’ in the SARS-CoV-2 Spike Protein Receptor Binding Domain / Human ACE2 Interaction

NetSci: A Library for High Performance Biomolecular Simulation Network Analysis Computation

FASTDock: A Pipeline for Allosteric Drug Discovery

Native Mass Spectrometry Dissects the Structural Dynamics of an Allosteric Heterodimer of SARS-CoV-2 Nonstructural Proteins

NMR and smFRET insights into fast protein motions and their relation to function

Running and analyzing massively parallel molecular simulations

Omicron P132H of SARS-CoV-2 Mpro is an allosteric mutant involved in modulating the dynamics of catalytic site entry loop

Allosteric Modulation of PCSK9-LDLR Interaction: Can Structureless Loops be Drug Targets?

Mechanism Reveals a Novel Site for Allosteric Inhibition of Carcinogenic Activity of Human 3-Phosphoglycerate Dehydrogenase

19 results in Keywords: allostery