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9 results in Authors: Rory Crean

Theoretical and Computational Chemistry

Working Paper

Ground-State Destabilization by Active-Site Hydrophobicity Controls the Selectivity of a Cofactor- Free Decarboxylase

Michal Biler, Rory Crean, Anna K. Schweiger, Robert Kourist, Shina Caroline Lynn Kamerlin

Version 3 posted 04 November 2020

805

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Biological and Medicinal Chemistry

Working Paper

Sequence – Dynamics – Function Relationships in Protein Tyrosine Phosphatases

Rory Crean, Marina Corbella, Ana Rita Calixto, Alvan Hengge, Shina Caroline Lynn Kamerlin

Version 1 posted 16 June 2023

322

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Biological and Medicinal Chemistry

Working Paper

A Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases

Ruidan Shen, Rory Crean, Sean Johnson, Shina Caroline Lynn Kamerlin, Alvan C. Hengge

Version 2 posted 05 April 2021

418

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Theoretical and Computational Chemistry

Working Paper

Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across Protein Families

Dariia Yehorova, Rory Crean, Peter Kasson, Shina Caroline Lynn Kamerlin

Version 1 posted 07 November 2023

413

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Theoretical and Computational Chemistry

Working Paper

Q-RepEx: A Python Pipeline to Increase the Sampling of Empirical Valence Bond Simulations

Sebastian Brickel, Andrey O. Demkiv, Rory M. Crean, Gaspar P. Pinto, Shina Caroline Lynn Kamerlin

Version 1 posted 18 November 2022

220

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Biological and Medicinal Chemistry

Working Paper

Insights into the Importance of WPD-Loop Sequence for Activity and Structure in Protein Tyrosine Phosphatases

Ruidan Shen, Rory M. Crean, Keith J. Olsen, Marina Corbella, Ana Rita Calixto, Teisha Richan, Tiago A. S. Brandão, Ryan D. Berry, Alex Tolman, J. Patrick Loria, Sean J. Johnson, Shina Caroline Lynn Kamerlin, Alvan C. Hengge

Version 2 posted 25 July 2022

438

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Catalysis

Working Paper

The Essential Functional Interplay of the Catalytic Groups in Acid Phosphatase

Martin Pfeiffer, Bernd Nidetzky, Rory Crean, Cátia Moreira, Antonietta Parracino, Lothar Brecker, Friedrich Hammerschmidt, Gustav Oberdorfer, Shina Caroline Lynn Kamerlin

Version 1 posted 07 December 2021

285

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Physical Chemistry

Working Paper

KIF – Key Interactions Finder: A Program to Identify the Key Molecular Interactions that Regulate Protein Conformational Changes

Rory M. Crean, Joanna S. G. Slusky, Peter M. Kasson, Shina Caroline Lynn Kamerlin

Version 1 posted 03 January 2023

638

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Theoretical and Computational Chemistry

Working Paper

Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

Rory Crean, Michal Biler, Marc van der Kamp, Alvan C. Hengge, Shina Caroline Lynn Kamerlin

Version 2 posted 05 February 2021

732

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9 results in Rory Crean in Authors: Rory Crean

Ground-State Destabilization by Active-Site Hydrophobicity Controls the Selectivity of a Cofactor- Free Decarboxylase

Sequence – Dynamics – Function Relationships in Protein Tyrosine Phosphatases

A Single Residue on the WPD-Loop Affects the pH Dependency of Catalysis in Protein Tyrosine Phosphatases

Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across Protein Families

Q-RepEx: A Python Pipeline to Increase the Sampling of Empirical Valence Bond Simulations

Insights into the Importance of WPD-Loop Sequence for Activity and Structure in Protein Tyrosine Phosphatases

The Essential Functional Interplay of the Catalytic Groups in Acid Phosphatase

KIF – Key Interactions Finder: A Program to Identify the Key Molecular Interactions that Regulate Protein Conformational Changes

Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

9 results in Authors: Rory Crean