- 2020. The Arabidopsis (ASHH2) CW domain binds monomethylated K4 of the histone H3 tail through conformational selection. The FEBS Journal. 1-23.
- 2020. Discovery and biological characterization of a novel scaffold for potent inhibitors of peripheral serotonin synthesis. Future Medicinal Chemistry. 1461-1474.
- 2019. Dominant ARL3-related retinitis pigmentosa. Ophthalmic Genetics. 124-128.
- 2019. Characterization of the interaction of the antifungal and cytotoxic cyclic glycolipopeptide hassallidin with sterol-containing lipid membranes. Biochimica et Biophysica Acta - Biomembranes. 1510-1521.
- 2017. Substituting Tyr138 in the active site loop of human phenylalanine hydroxylase affects catalysis and substrate activation. FEBS Open Bio. 1026-1036.
- 2017. Cripto stabilizes GRP78 on the cell membrane. Protein Science. 653-661.
- 2016. Simulation of lipid bilayer self-assembly using all-atom lipid force fields. Physical Chemistry, Chemical Physics - PCCP. 10573-10584.
- 2015. Mammalian CSAD and GADL1 have distinct biochemical properties and patterns of brain expression. Neurochemistry International. 173-184.
- 2015. Discovery of compounds that protect tyrosine hydroxylase activity through different mechanisms. Biochimica et Biophysica Acta - Proteins and Proteomics. 1078-1089.
- 2015. All-atom lipid bilayer self-assembly with the AMBER and CHARMM lipid force fields. Chemical Communications. 4402-4405.
- 2014. The N-terminal sequence of tyrosine hydroxylase is a conformationally versatile motif that binds 14-3-3 proteins and membranes. Journal of Molecular Biology (JMB). 150-168.
- 2014. Lipid14: The amber lipid force field. Journal of Chemical Theory and Computation. 865-879.
- 2014. Introduction of aromatic ring-containing substituents in cyclic nucleotides is associated with inhibition of toxin uptake by the hepatocyte transporters OATP 1B1 and 1B3. PLOS ONE.
- 2013. Screening and evaluation of small organic molecules as ClpB inhibitors and potential antimicrobials. Journal of Medicinal Chemistry. 7177-7189.
- 2013. Iodinin (1,6-dihydroxyphenazine 5,10-dioxide) from streptosporangium sp. induces apoptosis selectively in myeloid leukemia cell lines and patient cells. Marine Drugs. 332-349.
- 2013. Inhibition of sorbitol dehydrogenase by nucleosides and nucleotides. Biochemical and Biophysical Research Communications - BBRC. 202-208.
- 2012. LIPID11: A modular framework for lipid simulations using amber. Journal of Physical Chemistry B. 11124-11136.
- 2011. The regulatory subunit of PKA-I remains partially structured and undergoes beta-aggregation upon thermal denaturation. PLOS ONE. 10 pages.
- 2011. Substrate Hydroxylation by the Oxido-Iron Intermediate in Aromatic Amino Acid Hydroxylases: A DFT Mechanistic Study. European Journal of Inorganic Chemistry (EurJIC). 2720-2732.
- 2011. Intramolecular hydrogen bonding in articaine can be related to superior bone tissue penetration: A molecular dynamics study. Biophysical Chemistry. 18-25.
- 2011. Formation of the Iron-Oxo Hydroxylating Species in the Catalytic Cycle of Aromatic Amino Acid Hydroxylases. Chemistry - A European Journal. 3746-3758.
- 2011. Conformational sampling and nucleotide-dependent transitions of the GroEL subunit probed by unbiased molecular dynamics simulations. PLoS Computational Biology.
- 2011. Binding of ATP at the active site of human pancreatic glucokinase - nucleotide-induced conformational changes with possible implications for its kinetic cooperativity. The FEBS Journal. 2372-2386.
- 2010. Superstoichiometric binding of L-Phe to phenylalanine hydroxylase from Caenorhabditis elegans: evolutionary implications. Amino Acids. 1463-1475.
- 2009. Overview of computational methods employed in early-stage drug discovery. Future Medicinal Chemistry. 49-63.
- 2009. Evolution of regulation, structure and function in phenylalanine hydroxylase. Pteridines. 42-50.
- 2007. A simple method to calculate the accessible volume of protein-bound ligands: Application for ligand selectivity. Journal of Molecular Graphics and Modelling. 429-433.
- 2006. Specific interaction of the diastereomers 7(R)- and 7(S)-tetrahydrobiopterin with phenylalanine hydroxylase: implications for understanding primapterinuria and vitiligo. The FASEB Journal. 2130-2132.
- 2006. Epac1 and cAMP-dependent protein kinase holoenzyme have similar cAMP affinity, but their cAMP domains have distinct structural features and cyclic nucleotide recognition. Journal of Biological Chemistry. 21500-21511.
- 2005. The reaction mechanism of phenylalanine hydroxylase. A question of coordination. Pteridines. 27-34.
- 2004. Thermodynamic characterization of the binding of tetrahydropterins to phenylalanine hydroxylase . Journal of the American Chemical Society. 13670-13678.
- 2004. Tetrahydrobiopterin binding to aromatic amino acid hydroxylases. Ligand recognition and specificity. Journal of Medicinal Chemistry. 5962-5971.
- 2004. Structural and stability effects of phosphorylation � Localized structural changes in phenylalanine hydroxylase. Protein Science. 1219-1226.
- 1999. The structural basis of the recognition of phenylalanine and pterin cofactors by phenylalanine hydroxylase. Implications for the catalytic mechanism. Journal of Molecular Biology (JMB). 807-823.
- 1999. The structural Basis of the Recognition of Phenylalanine and Pterine Cofactors by Phenylalanine Hydroxylase. Implications for the Catalytic Mechanism. Journal of Molecular Biology (JMB). 807-823.
- 2009. Dioxygen in aromatic amino acid hydroxylases.
- 1998. NMR study on the conformation of L-phenylalanine and dihydrobiopterin bound to wild-type and mutant forms of recombinant human phenylalanine hydroxylase.
- 2010. Water dissociation and dioxygen binding in phenylalanine hydroxylase. European Journal of Inorganic Chemistry (EurJIC). 351-356.
- 2016. Characterization of prevalent phenylketonuria mutations Effect of potential pharmacological chaperones .
- 2015. Identification of small molecular modulators of 14-3-3 functions. A virtual screening approach with experimental validation.
- 2015. Discovery of small-molecular disruptors of protein-protein inteactions A virtual screening approach applied to 14-3-3¿ and tyrosine hydroxylase.
- 2014. Identification of pharmacological chaperones for Phenylalanine Hydroxylase A virtual screening approach to discover novel drug candidates for treatment of phenylketonuria.
- 2014. IDENTIFICATION OF INHIBITORS OF TRYPTOPHAN HYDROXYLASE 1.
- 2012. Stabilisation of Tyrosine Hydroxylase in Nanoparticles for Enzyme Replacement Therapy.
- 2012. SEARCH AND ANALYSIS OF COMPOUNDS THAT STABILIZE TYROSINE HYDROXYLASE - IDENTIFICATION OF PHARMACOLOGICAL CHAPERONES.
- 2011. Interactions between polychlorinated biphenyls (PCBs) and a phospholipid bilayer: A molecular dynamics study.
- 2008. INTERACTION OF A LOCAL ANAESTHETIC WITH MEMBRANE LIPIDS STUDIED COMPUTER MODELLING.
- 2008. BIOLOGICAL TARGETS OF LOCAL ANAESTHETICS – A MOLECULAR MODELLING STUDY.
- 2015. A study of Structure-Function-Stability Relationships in Tyrosine Hydroxylase.
- 2004. Structural and Functional Aspects of Pterin-Binding Enzymes - A Nuclear Magnetic Resonance Spectroscopy and Molecular Modeling Study.
Academic chapter/article/Conference paper
- 2014. Structure–Function Relationships in the Aromatic Amino Acid Hydroxylases Enzyme Family: Evolutionary Insights.
- 2010. The aromatic amino acid hydroxylase mechanism: a perspective from computational chemistry. 64 pages.
- 2012. Developing a comprehensive modular phospholipid force field for AMBER. Abstract of Papers of the American Chemical Society. 1 pages.
- 2012. AMBER-Lipid 11: A new modular lipid force field for molecular dynamics. Abstract of Papers of the American Chemical Society. 1 pages.
- 2010. Dioxygen Binding and Formation of the Hydroxylating FeIV=O Intermediate in Aromatic Amino Acid Hydroxylases.
- 2010. Can intramolecular hydrogen bonding in articaine be related to superior bone tissue penetration? A molecular dynamics study.
- 2009. Molecular dynamics simulation: Interaction between the local anaesthetic articaine and membrane models.
- 2009. Catalytic cycle of phenylalanine hydroxylase.
- 2009. Catalytic cycle of phenylalanine hydroxylase.
- 2008. Interactions between the local anesthetic articaine and membranes: A theoretical and experiemntal study.
- 2008. Interaction of a local anaesthetic with lipid membranes studied by computer modelling.
- 2008. Drug-membrane interactions. An explanation for the anti-inflammatory effect of local anesthetics?
- 2016. Erratum: Discovery of compounds that protect tyrosine hydroxylase activity through different mechanisms (Biochimica et Biophysica Acta - Proteins and Proteomics (2015) 1854:9 (1078-1089) DOI: 10.1016/j.bbapap.2015.04.030). Biochimica et Biophysica Acta - Proteins and Proteomics. 317.
Academic literature review
- 2016. Pharmacological chaperones that protect Tetrahydrobiopterin dependent aromatic amino acid hydroxylases through different mechanisms. 1515-1526.
- 2010. The aromatic amino acid hydroxylase mechanism: A perspective from computational chemistry. 437-500.
- 2009. Rescuing proteins of low kinetic stability by chaperones and natural ligands; phenylketonuria, a case study. 89-134.
- 2007. Selectivity and affinity determinants for ligand binding to the aromatic amino acid hydroxylases. 455-467.