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Organic Chemistry

Working Paper

Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study

Klaudia Szeler, Nicholas Williams, Alvan C. Hengge, Shina Caroline Lynn Kamerlin

Version 1 posted 20 February 2020

518

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Biological and Medicinal Chemistry

Working Paper

Long Time-Scale Atomistic Simulations of the Structure and Dynamics of Transcription Factor-DNA Recognition

Qinghua Liao, Malin Lüking, Dennis M. Krüger, Sebastian Deindl, Johan Elf, Peter M. Kasson, Shina Caroline Lynn Kamerlin

Version 1 posted 26 December 2018

661

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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

1,107

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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

657

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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

518

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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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Catalysis

Working Paper

Enzyme enhancement through computational stability design targeting NMR-determined catalytic hotspots

Luis I. Gutierrez-Rus, Eva Vos, David Pantoja-Uceda, Gyula Hoffka, Jose Gutierrez-Cardenas, Mariano Ortega-Muñoz, Valeria A. Risso, Maria Angeles Jimenez, Shina Caroline Lynn Kamerlin, Jose M. Sanchez Ruiz

Version 1 posted 11 July 2024

334

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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

410

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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

636

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Biological and Medicinal Chemistry

Working Paper

Complex Loop Dynamics Underpin Activity, Specificity and Evolvability in the (βα)8 Barrel Enzymes of Histidine and Tryptophan Biosynthesis

Adrian Romero-Rivera, Marina Corbella, Antonietta Parracino, Wayne M. Patrick, Shina Caroline Lynn Kamerlin

Version 1 posted 27 January 2022

306

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Refine Search

20 results in Shina Caroline Lynn Kamerlin in Authors: Shina Caroline Lynn Kamerlin

Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study

Long Time-Scale Atomistic Simulations of the Structure and Dynamics of Transcription Factor-DNA Recognition

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

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

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

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

Enzyme enhancement through computational stability design targeting NMR-determined catalytic hotspots

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

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

Complex Loop Dynamics Underpin Activity, Specificity and Evolvability in the (βα)8 Barrel Enzymes of Histidine and Tryptophan Biosynthesis

20 results in Authors: Shina Caroline Lynn Kamerlin