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6 results in Keywords: Computational enzymology

Theoretical and Computational Chemistry

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

662

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Theoretical and Computational Chemistry

Testing a heterogeneous polarizable continuum model against exact Poisson boundary conditions

Paige Bowling, Montgomery Gray, Suranjan Paul, John Herbert

Version 1 posted 10 December 2024

64

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Biological and Medicinal Chemistry

Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations

Stefano Artin Serapian, Marc van der Kamp

Version 1 posted 04 December 2018

720

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Biological and Medicinal Chemistry

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

314

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QM/MM Simulations Reveal the Determinants of Carbapenemase Activity in Class A β-lactamases

Ewa Chudyk, Michael Beer, Michael A.L. Limb, Charlotte A. Jones, James Spencer, Mark W. van der Kamp, Adrian Mulholland

Version 1 posted 22 March 2022

328

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1

Citations

The Path to Actinorhodin: Regio- and Stereoselective Ketone Reduction by a Type II Polyketide Ketoreductase Revealed in Atomistic Detail

Stefano Artin Serapian, John Crosby, Matthew P. Crump, Marc W. van der Kamp

Version 2 posted 23 March 2022

449

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