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7 results in Keywords: empirical valence bond

Theoretical and Computational 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

641

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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

289

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Catalysis

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

497

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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

695

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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

190

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Catalysis

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

1,074

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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

Version 3 posted 04 November 2020

746

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7 results in empirical valence bond in Keywords: empirical valence bond

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

Sequence – Dynamics – Function Relationships in Protein Tyrosine Phosphatases

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

Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

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

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

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

7 results in Keywords: empirical valence bond