Publications by the researcher in collaboration with Federico Gago Badenas (7)

2020

  1. Distinct binding of cetirizine enantiomers to human serum albumin and the human histamine receptor H1

    Journal of Computer-Aided Molecular Design, Vol. 34, Núm. 10, pp. 1045-1062

2019

  1. All-atom catalytic cycle of Lactobacillus nucleoside 2’-deoxyribosyltransferases

    BIOTRANS 2019

  2. Reaction mechanism of nucleoside 2′-deoxyribosyltransferases: Free-energy landscape supports an oxocarbenium ion as the reaction intermediate

    Organic and Biomolecular Chemistry, Vol. 17, Núm. 34, pp. 7891-7899

2012

  1. CRDOCK: An ultrafast multipurpose protein-ligand docking tool

    Journal of Chemical Information and Modeling, Vol. 52, Núm. 8, pp. 2300-2309

  2. MM-ISMSA: An ultrafast and accurate scoring function for protein-protein docking

    Journal of Chemical Theory and Computation, Vol. 8, Núm. 9, pp. 3395-3408

2011

  1. VSDMIP 1.5: An automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface

    Journal of Computer-Aided Molecular Design, Vol. 25, Núm. 9, pp. 813-824

1999

  1. Solution structure determination by two-dimensional 1H NMR of ω-conotoxin MVIID, a calcium channel blocker peptide

    Biochemical and Biophysical Research Communications, Vol. 254, Núm. 1, pp. 32-35