QUÍMICA FÍSICA
Departament
University of Bristol
Brístol, Reino UnidoPublicaciones en colaboración con investigadores/as de University of Bristol (14)
2024
-
4-Thiaproline accelerates the slow folding phase of proteins containing cis prolines in the native state by two orders of magnitude
Protein Science, Vol. 33, Núm. 2
2023
-
Free energy along drug-protein binding pathways interactively sampled in virtual reality
Scientific Reports, Vol. 13, Núm. 1
-
Tautomer-Specific Deacylation and Ω-Loop Flexibility Explain the Carbapenem-Hydrolyzing Broad-Spectrum Activity of the KPC-2 β-Lactamase
Journal of the American Chemical Society, Vol. 145, Núm. 13, pp. 7166-7180
2021
-
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
-
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
-
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
-
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
-
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
-
Enlighten2: Molecular dynamics simulations of protein-ligand systems made accessible
Bioinformatics, Vol. 36, Núm. 20, pp. 5104-5106
2019
-
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
2014
-
The Dalton quantum chemistry program system
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Núm. 3, pp. 269-284
2013
-
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
-
Enzyme dynamics and catalysis in the mechanism of DNA polymerase
Theoretical Chemistry Accounts, Vol. 131, Núm. 12, pp. 1-4
2006
-
Catalysis in glycine N-methyltransferase: Testing the electrostatic stabilization and compression hypothesis
Biochemistry, Vol. 45, Núm. 50, pp. 14917-14925