Publicacions en revistes

  • B. Vilanova; D. Fernández; R. Casasnovas; A. M. Pomar; J. R. Alvarez-Idaboy; N. Hernández-Haro; A. Grand; M. Adrover; J. Donoso; J. Frau; F. Muñoz; J. Ortega-Castro P Sanchis; B Vilanova, K Pawels. G Martorell, and J Jesus Pérez, "Formation mechanism of glyoxal-DNA adduct, a DNA cross-link precursor", "International Journal of Biological Macromolecules", Volum 98, Pàgines 664-675, 2017. Article.
  • Fernández, D.; Ortega-Castro J.; Frau, J., "Theoretical study of the deposition and adsorption bisphosphonates on the 001 hydroxyapatite surface: implications in the pathological crystallization inhibition and the bone antiresorptive action", "Applied Surface Science", Volum 392, Pàgines 204-214, 2017. Article.
  • Frau, J.; Ramis, R.; Glossman-Mitnik, D., "Computational prediction of the preferred glycation sites of model helical peptides derived from human serum albumin (HSA) and lysozyme helix 4 (LH4)" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Theoretical Chemistry Accounts", Volum 136, Pàgines 39-46, 2017. Article.
  • D. Fernández; J. Ortega-Castro; J. Frau, "Theoretical study of the HAP crystal growth inhibition potency of pyrophosphate, etidronate, citrate and phytate. Deciphered the adsorbed conformation of phytate on the HAP (001) surface", "Applied Surface Science", Volum 408, Pàgines 110-116, 2017. Article.
  • Laura Mariño; Carlos Andrés Maya- Aguirre; Kris Pauwels; Bartolomé Vilanova; Joaquín Ortega-Castro; Juan Frau; Josefa Donodo & Miquel Adrover, "Glycation of Lysozyme by Glycolaldehyde Provides New Mechanistic Insights in Diabetes-Related Protein Aggregation", "Acs Chemical Biology", Volum 12, Número 6, Pàgines 1152-2017, 2017. Article.
  • D. Fernández; R. Ramis; J. Ortega-Castro; R. Casasnovas; B. Vilanova; J. Frau, "New Insights into human farnesyl pyrophosphate synthase inhibition by second-generation bisphosphonate drugs", "Journal of Computer-Aided Molecular Design", Volum 31, Número 7, Pàgines 675-688, 2017. Article.
  • Frau, J.; Glossman-Mitnik D., "Comparative study of the chemical reactivity of helical peptide models for protein glycation" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Computational Chemistry", Volum 5, Pàgines 65-73, 2017. Article.
  • Frau, J.; Hernández-Haro, N.; Glossman-Mitnik D., "Computational prediction of the pKas of small peptides through conceptual DFT descriptors" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Chemical Physics Letters", Volum 671, Pàgines 138-141, 2017. Article.
  • Frau, J.; Glossman-Mitnik D., "A conceptual DFT study of the molecular properties of glycating carbonyl compounds" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Chemistry Central Journal", Volum 11, Pàgines 8-16, 2017. Article.
  • Frau, J.; Glossman-Mitnik D., "Conceptual DFT descriptors of amino acids with potential corrosion inhibition properties calculated with the latest Minnesota Density Functionals" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Frontiers in Chemistry", Volum 5, Pàgines 16-24, 2017. Article.
  • Frau, J.; Muñoz, F.; Glossman-Mitnik D., "Aplication of DFT concepts to the study of the chemical reactivity of some resveratrol derivatives through the assessment of the validity of the 'Koopmans in DFT' (KID) procedure" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Journal Of Theoretical & Computational Chemistry", Volum 16, Pàgines 1750006-1-1750006-13, 2017. Article.
  • Frau, J.; Glossman-Mitnik D., "Chemical reactivity theory study of advanced glycation endproduct inhibitors" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Molecules", Volum 22, Pàgines 226-235, 2017. Article.
  • Sastre, S.; Frau, J.; Glossman-Mitnik D., "Computational Prediction of the protonation sites of Ac-Lys-(Ala)n-Lys-NH2 peptides through conceptual DFT descriptors" [http://pubs.rsc.org/en/content/articlepdf/2016/cp/c5cp07053h], "Molecules", Volum 22, Pàgines 458-468, 2017. Article.
  • Ramis, R.; Ortega-Castro, J.; Vilanova, B.; Adrover, M.; Frau, J., "Copper(II) binding sites in N-terminally acetylated α-synuclein: a theoretical rationalization", "Journal of Physical Chemistry A", 2017. Article.
  • P. Sanchis; M. Adrover, "Phytate: A Pharmacological Swiss Army Knife with Potential against Protein Glycation", "Current Trends in Biomedical Engineering & Biosciences", Volum -, Pàgines ---, 2017. Article.
  • R. Casasnovas; V. Limongelli; P. Tiwary; P. Carloni; M. Parrinello, "Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations", "Journal of the American Chemical Society", Volum 139, Número 13, Pàgines 4780-4788, 2017. Article.
  • A. Bochicchio; S. Jordaan; V. Losasso; S. Chetty; R. Casasnovas Perera; E. Ippoliti; S. Barth; P. Carloni, "Designing the Sniper: Improving Targeted Human Cytolytic Fusion Proteins for Anti-Cancer Therapy via Molecular Simulation", "Biomedicines", Volum 5, Número 1, Pàgines 9, 2017. Article.