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8 results in Authors: Rory Crean

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

159

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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

142

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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

375

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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

604

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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

720

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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

575

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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

248

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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

377

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8 results in Rory Crean in Authors: Rory Crean

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

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

Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

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

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

The Essential Functional Interplay of the Catalytic Groups in Acid Phosphatase

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

8 results in Authors: Rory Crean