Publikationen in Zusammenarbeit mit Forschern von University of Bristol (15)

2024

  1. Dynamic Behavior and Substrate Interactions of the Polymyxin Resistance Determinant MCR-1 Investigated by Extended Molecular Dynamics Simulations in the Membrane Environment

    ChemRxiv

2021

  1. Catalytic mechanism of the colistin resistance protein MCR-1

    Organic and Biomolecular Chemistry, Vol. 19, Núm. 17, pp. 3813-3819

  2. Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins

    Journal of Chemical Information and Modeling, Vol. 61, Núm. 11, pp. 5658-5672

2020

  1. Resistance to the "last resort" antibiotic colistin: A single-zinc mechanism for phosphointermediate formation in MCR enzymes

    Chemical Communications, Vol. 56, Núm. 50, pp. 6874-6877

  2. Visualizing the protons in a metalloenzyme electron proton transfer pathway

    Proceedings of the National Academy of Sciences of the United States of America, Vol. 117, Núm. 12, pp. 6484-6490

2019

  1. Quantum Mechanics/Molecular Mechanics Simulations Show Saccharide Distortion is Required for Reaction in Hen Egg-White Lysozyme

    Chemistry - A European Journal, Vol. 25, Núm. 3, pp. 764-768

2018

  1. Biocatalytic Routes to Lactone Monomers for Polymer Production

    Biochemistry, Vol. 57, Núm. 13, pp. 1997-2008

2016

  1. Stereodynamics in NO(X) + Ar inelastic collisions

    Journal of Chemical Physics, Vol. 144, Núm. 22

  2. Water: A Tale of Two Liquids

    Chemical Reviews, Vol. 116, Núm. 13, pp. 7463-7500

2015

  1. Rotational Orientation Effects in NO(X) + Ar Inelastic Collisions

    Journal of Physical Chemistry A, Vol. 119, Núm. 50, pp. 12404-12416

2014

  1. Fully quantum state-resolved inelastic scattering of NO(X) + Kr: Differential cross sections and product rotational alignment

    Journal of Chemical Physics, Vol. 141, Núm. 16

2010

  1. The dynamics of the H+ + D2 reaction: A comparison of quantum mechanical wavepacket, quasi-classical and statistical-quasi-classical results

    Physical Chemistry Chemical Physics, Vol. 12, Núm. 5, pp. 1102-1115

1999

  1. The dynamics of the hydrogen exchange reaction at 2.20 eV collision energy: Comparison of experimental and theoretical differential cross sections

    Journal of Chemical Physics, Vol. 110, Núm. 20, pp. 9971-9981

1991

  1. General discussion

    Faraday Discussions of the Chemical Society

1987

  1. General discussion

    Faraday Discussions of the Chemical Society