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6 results in Authors: Marc W. van der Kamp

Theoretical and Computational Chemistry

Working Paper

emle-engine: a flexible electrostatic machine learning embedding package for multiscale molecular dynamics simulations

Kirill Zinovjev, Lester Hedges, Rubén Montagud Andreu, Christopher Woods, Iñaki Tuñón, Marc W. van der Kamp

Version 2 posted 27 February 2024

682

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Catalysis

Working Paper

Simulation-guided engineering enables a functional switch in selinadiene synthase towards hydroxylation

Prabhakar L. Srivastava, Sam T. Johns, Angus Voice, Katharine Morley, Andrés M. Escorcia, David J. Miller, Rudolf K. Allemann, Marc W. Van der Kamp

Version 2 posted 25 June 2024

262

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Biological and Medicinal Chemistry

Working Paper

An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases

Viivi H. A. Hirvonen, Katharine Hammond, Ewa I. Chudyk, Michael A. L. Limb, James Spencer, Adrian Mulholland, Marc W. van der Kamp

Version 1 posted 24 May 2019

483

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Biological and Medicinal Chemistry

Working Paper

Small Changes in Hydration Determine Cephalosporinase Activity of OXA-48 β-Lactamases

Viivi H. A. Hirvonen, Adrian Mulholland, James Spencer, Marc W. van der Kamp

Version 1 posted 28 January 2020

504

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Biological and Medicinal Chemistry

Working Paper

Enlighten2: Molecular Dynamics Simulations of Protein-Ligand Systems Made Accessible

Kirill Zinovjev, Marc W. van der Kamp

Version 2 posted 16 June 2020

2,260

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Catalysis

Working Paper

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

441

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6 results in Marc W. van der Kamp in Authors: Marc W. van der Kamp

emle-engine: a flexible electrostatic machine learning embedding package for multiscale molecular dynamics simulations

Simulation-guided engineering enables a functional switch in selinadiene synthase towards hydroxylation

An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases

Small Changes in Hydration Determine Cephalosporinase Activity of OXA-48 β-Lactamases

Enlighten2: Molecular Dynamics Simulations of Protein-Ligand Systems Made Accessible

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

6 results in Authors: Marc W. van der Kamp