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7 results in Authors: Bernd Ensing

Chemometric Strategies for Fully Automated Interpretive Method Development in Liquid Chromatography

Tijmen Bos, Jim Boelrijk, Stef Molenaar, Brian van 't Veer, Leon Niezen, Denice van Herwerden, Saer Samanipour, Dwight Stoll, Patrick Forré, Bernd Ensing, Govert Somsen, Bob Pirok

Version 1 posted 21 July 2022

378

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Theoretical and Computational Chemistry

Working Paper

Redox Properties of Flavin in BLUF and LOV Photoreceptor Proteins from Hybrid QM/MM Molecular Dynamics Simulation

Murat Kılıç, Bernd Ensing

Version 1 posted 14 September 2023

167

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Analytical Chemistry

Working Paper

Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data

Jim Boelrijk, Denice van Herwerden, Saer Samanipour, Bernd Ensing, Patrick Forré

Version 2 posted 19 September 2022

476

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Theoretical and Computational Chemistry

Working Paper

Computational study of electron transport in [FeFe] hydrogenase enzymes

Rakesh Puthenkalathil, Bernd Ensing

Version 1 posted 10 August 2021

364

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Theoretical and Computational Chemistry

Working Paper

QM/MM study of proton transport process in [FeFe] hydrogenase enzyme

Rakesh Puthenkalathil, Bernd Ensing

Version 1 posted 16 August 2021

363

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Analytical Chemistry

Working Paper

Closed-loop automatic gradient design for liquid chromatography using Bayesian optimization

Jim Boelrijk, Bernd Ensing, Patrick Forré, Bob Pirok

Version 2 posted 14 December 2022

429

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Analytical Chemistry

Working Paper

Enhancing LC×LC separations through Multi-Task Bayesian Optimization

Jim Boelrijk, Stef R.A. Molenaar, Tijmen S. Bos, Tina A. Dahlseid, Bernd Ensing, Dwight R. Stoll, Patrick Forré, Bob W.J. Pirok

Version 1 posted 19 February 2024

150

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7 results in Bernd Ensing in Authors: Bernd Ensing

Chemometric Strategies for Fully Automated Interpretive Method Development in Liquid Chromatography

Redox Properties of Flavin in BLUF and LOV Photoreceptor Proteins from Hybrid QM/MM Molecular Dynamics Simulation

Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data

Computational study of electron transport in [FeFe] hydrogenase enzymes

QM/MM study of proton transport process in [FeFe] hydrogenase enzyme

Closed-loop automatic gradient design for liquid chromatography using Bayesian optimization

Enhancing LC×LC separations through Multi-Task Bayesian Optimization

7 results in Authors: Bernd Ensing