Publikationen in Zusammenarbeit mit Forschern von University of Bristol (10)

2024

  1. emle-engine: A Flexible Electrostatic Machine Learning Embedding Package for Multiscale Molecular Dynamics Simulations

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 11, pp. 4514-4522

2021

  1. Corrigendum to “Mechanistic study of the biosynthesis of R-phenylacetylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations” [Arch. Biochem. Biophys. 701 (2021) 108807] (Arch. Biochem. Biophys.(2021) 701 (108807) (S0003-9861(21)00057-6) (10.1016/j.abb.2021.108807))

    Archives of Biochemistry and Biophysics

  2. Erratum: Mechanistic study of the biosynthesis of R-phenylacetylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations (Archives of Biochemistry and Biophysics (2021) 701, (S0003986121000576), (10.1016/j.abb.2021.108807))

    Archives of Biochemistry and Biophysics

  3. How a Second Mg2+Ion Affects the Phosphoryl-Transfer Mechanism in a Protein Kinase: A Computational Study

    ACS Catalysis, Vol. 11, Núm. 1, pp. 169-183

  4. Mechanistic study of the biosynthesis of R-phenylcarbinol by acetohydroxyacid synthase enzyme using hybrid quantum mechanics/molecular mechanics simulations

    Archives of Biochemistry and Biophysics, Vol. 701

2020

  1. Elucidating the Catalytic Reaction Mechanism of Orotate Phosphoribosyltransferase by Means of X-ray Crystallography and Computational Simulations

    ACS Catalysis, Vol. 10, Núm. 3, pp. 1871-1885

2019

  1. A molecular dynamics study on the role of the protonation state in the biosynthesis of R-PAC by AHAS

    Chemical Physics Letters, Vol. 716, pp. 247-251

2013

  1. Unraveling the role of protein dynamics in dihydrofolate reductase catalysis

    Proceedings of the National Academy of Sciences of the United States of America, Vol. 110, Núm. 41, pp. 16344-16349

2012

  1. Enzyme dynamics and catalysis in the mechanism of DNA polymerase

    Theoretical Chemistry Accounts, Vol. 131, Núm. 12, pp. 1-4

2006

  1. Catalysis in glycine N-methyltransferase: Testing the electrostatic stabilization and compression hypothesis

    Biochemistry, Vol. 45, Núm. 50, pp. 14917-14925