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Empirical Valence Bond

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7 results in Keywords: Empirical Valence Bond

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

728

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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

187

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Chemistry

Working Paper

Uncovering the Role of Key Active Site Side Chains in Catalysis: An Extended Brønsted Relationship for Substrate Deprotonation Catalysed by Wild-Type and Variants of Triosephosphate Isomerase

Yashraj S. Kulkarni, Tina L. Amyes, John Richard, Shina Caroline Lynn Kamerlin

Version 2 posted 09 September 2019

627

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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

167

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Chemistry

Working Paper

Modeling the Role of a Flexible Loop and Active Site Side Chains in Hydride Transfer Catalyzed by Glycerol-3-Phosphate Dehydrogenase

Anil Ranu Mhashal, Adrian Romero-Rivera, Lisa S. Mydy, Judith R. Cristobal, Andrew M. Gulick, John Richard, Shina Caroline Lynn Kamerlin

Version 1 posted 25 June 2020

489

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Chemistry

Working Paper

Enhancing a De Novo Enzyme Activity by Computationally-Focused, Ultra-Low-Throughput Sequence Screening

Valeria A. Risso, Adrian Romero-Rivera, Luis I. Gutierrez-Rus, Mariano Ortega-Muñoz, Francisco Santoyo-Gonzalez, José A. Gavira, Jose Manuel Sanchez Ruiz, Shina Caroline Lynn Kamerlin

Version 2 posted 06 April 2020

1,049

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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

623

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7 results in Empirical Valence Bond in Keywords: Empirical Valence Bond

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

Sequence – Dynamics – Function Relationships in Protein Tyrosine Phosphatases

Uncovering the Role of Key Active Site Side Chains in Catalysis: An Extended Brønsted Relationship for Substrate Deprotonation Catalysed by Wild-Type and Variants of Triosephosphate Isomerase

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

Modeling the Role of a Flexible Loop and Active Site Side Chains in Hydride Transfer Catalyzed by Glycerol-3-Phosphate Dehydrogenase

Enhancing a De Novo Enzyme Activity by Computationally-Focused, Ultra-Low-Throughput Sequence Screening

Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

7 results in Keywords: Empirical Valence Bond