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Chemistry

D-Index
45
Citations
6881
World Ranking
16514
National Ranking
287

Overview

Bernd Ensing is affiliated with the University of Amsterdam in the Netherlands. Their research contributes to the fields of Biochemistry, Genetics and Molecular Biology as well as Chemistry, with a total of 20 publications in each area.

The scientist's work covers several subfields including Molecular Biology, Spectroscopy, Biomedical Engineering, Materials Chemistry, and Organic Chemistry. Their primary research topics encompass Protein Structure and Dynamics, Analytical Chemistry and Chromatography, Spectroscopy and Quantum Chemical Studies, Photoreceptor and Optogenetics Research, Microfluidic and Capillary Electrophoresis Applications, Advanced Multi-Objective Optimization Algorithms, and Metalloenzymes and Iron-Sulfur Proteins.

Frequent coauthors with whom Ensing collaborated include Alberto Pérez de Alba Ortíz, Jim Boelrijk, Patrick Forré, Bob W.J. Pirok, and Huib J. Bakker.

Ensing has published multiple papers in various scientific venues. Notable recent publications include:

  • Frontiers in Multiscale Modeling of Photoreceptor Proteins, 2020, Photochemistry and Photobiology
  • Discovering Collective Variables of Molecular Transitions via Genetic Algorithms and Neural Networks, 2021, Journal of Chemical Theory and Computation
  • Chemometric Strategies for Fully Automated Interpretive Method Development in Liquid Chromatography, 2022, Analytical Chemistry
  • Closed-loop automatic gradient design for liquid chromatography using Bayesian optimization, 2023, Analytica Chimica Acta
  • Strong Reduction of the Chain Rigidity of Hyaluronan by Selective Binding of Ca 2+ Ions, 2021, Macromolecules

The frequent venues where Ensing publishes research include arXiv (Cornell University), Journal of Chromatography A, bioRxiv (Cold Spring Harbor Laboratory), The Journal of Chemical Physics, and The Journal of Physical Chemistry B.

Best Publications

  • Promoting transparency and reproducibility in enhanced molecular simulations

    M. Bonomi;M. Bonomi;B. Giovanni;C. Camilloni;G.A. Tribello

  • Metadynamics as a tool for exploring free energy landscapes of chemical reactions.

    Bernd Ensing;Marco De Vivo;Zhiwei Liu;Preston Moore

  • A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions.

    Bernd Ensing;Alessandro Laio;Michele Parrinello;Michael L Klein

  • Fenton-like Chemistry in Water: Oxidation Catalysis by Fe(III) and H2O2

    Bernd Ensing;Francesco Buda;Evert Jan Baerends

  • Comparison of the accurate Kohn-Sham solution with the generalized gradient approximations

    O.V. Gritsenko;B. Ensing;P.R.T. Schipper;E.J. Baerends

  • Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics

    Bernd Ensing;Steven O. Nielsen;Preston B. Moore;Michael L. Klein

  • Toward a practical method for adaptive QM/MM simulations

    Rosa E. Bulo;Bernd Ensing;Jetze Sikkema;Lucas Visscher

  • DFT study of the active intermediate in the Fenton reaction

    F. Buda;B. Ensing;M.C. Gribnau;E.J. Baerends

  • DFT study of the active intermediate in the Fenton reaction.

    Francesco Buda;Bernd Ensing;Michiel C. M. Gribnau;Evert Jan Baerends

  • Recent progress in adaptive multiscale molecular dynamics simulations of soft matter

    Steven O. Nielsen;Rosa E. Bulo;Preston B. Moore;Bernd Ensing

  • Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy

    Kristof De Wispelaere;Kristof De Wispelaere;Caterina S. Wondergem;Bernd Ensing;Karen Hemelsoet

  • On the origin of the extremely different solubilities of polyethers in water

    Bernd Ensing;Ambuj Tiwari;Martijn Tros;Johannes Hunger

  • Solvation Effects on the SN2 Reaction between CH3Cl and Cl- in Water

    Bernd Ensing;Evert Jan Meijer;P. E. Blöchl;Evert Jan Baerends

  • Methane-to-methanol oxidation by the hydrated iron(IV) oxo species in aqueous solution: a combined DFT and car-parrinello molecular dynamics study.

    Bernd Ensing;Francesco Buda;Michiel C M Gribnau;Evert Jan Baerends

  • Double helical conformation and extreme rigidity in a rodlike polyelectrolyte.

    Ying Wang;Yadong He;Zhou Yu;Jianwei Gao

  • A Car Parrinello study of the formation of oxidizing intermediates from Fenton's reagent in aqueous solution

    Bernd Ensing;Francesco Buda;Peter E. Blöchl;Evert Jan Baerends

  • O2 evolution in the Fenton reaction.

    Francesco Buda;Francesco Buda;Bernd Ensing;Michiel C. M. Gribnau;Evert Jan Baerends

  • Lipid Bilayer Perturbations around a Transmembrane Nanotube: A Coarse Grain Molecular Dynamics Study

    Steve O. Nielsen;Bernd Ensing;Vanessa Ortiz;Preston B. Moore

  • A liquid-liquid transition in supercooled aqueous solution related to the HDA-LDA transition

    Sander Woutersen;Bernd Ensing;Bernd Ensing;Michiel Hilbers;Zuofeng Zhao

  • Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction

    Bernd Ensing;Francesco Buda;Peter Blöchl;Evert J. Baerends

  • Reaction path sampling of the reaction between iron(II) and hydrogen peroxide in aqueous solution

    Bernd Ensing;Evert Jan Baerends

  • Perspective on the reactions between F- and CH3CH2F: the free energy landscape of the E2 and SN2 reaction channels.

    Bernd Ensing;Michael L. Klein

  • A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion

    Bernd Ensing;Alessandro Laio;Francesco L. Gervasio;Michele Parrinello

Frequent Co-Authors

Michael L. Klein
Michael L. Klein Temple University
Evert Jan Baerends
Evert Jan Baerends Vrije Universiteit Amsterdam
Evert Jan Meijer
Evert Jan Meijer University of Amsterdam
Peter G. Bolhuis
Peter G. Bolhuis University of Amsterdam
Sander Woutersen
Sander Woutersen University of Amsterdam
Huib J. Bakker
Huib J. Bakker Institute for Atomic and Molecular Physics
Herma M. Cuppen
Herma M. Cuppen Radboud University
Pedro Gómez-Romero
Pedro Gómez-Romero Institut Català de Nanociència i Nanotecnologia

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