Exploring the reactivity landscape of bioactive peptides using conceptual DFT and molecular modeling tools.

Juan Frau

Norma Flores-Holguín Juan Frau Daniel Glossman-Mitnik Exploring the reactivity landscape of bioactive peptides using conceptual DFT and molecular modeling tools. 108571 2025 119 Comput. Biol. Chem. https://doi.org/10.1016/j.compbiolchem.2025.108571 db/journals/candc/candc119.html#FloresHolguinFG25 streams/journals/candc

Norma Flores-Holguín Juan Frau Daniel Glossman-Mitnik Exploring the Chemical and Pharmaceutical Potential of Kapakahines A-G Using Conceptual Density Functional Theory-Based Computational Peptidology. 111 2025 13 Comput. 5 https://doi.org/10.3390/computation13050111 db/journals/computation/computation13.html#FloresHolguinFG25 streams/journals/computation

Norma Flores-Holguín Juan Frau Daniel Glossman-Mitnik Chemical-Reactivity Properties, Drug Likeness, and Bioactivity Scores of Seragamides A-F Anticancer Marine Peptides: Conceptual Density Functional Theory Viewpoint. 52 2019 7 Comput. 3 https://doi.org/10.3390/computation7030052 https://www.wikidata.org/entity/Q127233633 db/journals/computation/computation7.html#Flores-HolguinF19

Rafael Ramis Joaquín Ortega-Castro Rodrigo Casasnovas Laura Mariño Bartolomé Vilanova Miquel Angel Mestre Adrover Juan Frau A Coarse-Grained Molecular Dynamics Approach to the Study of the Intrinsically Disordered Protein α-Synuclein. 1458-1471 2019 59 J. Chem. Inf. Model. 4 https://doi.org/10.1021/acs.jcim.8b00921 https://www.wikidata.org/entity/Q92748159 db/journals/jcisd/jcisd59.html#RamisOCMVAF19

David Fernández Rafael Ramis Joaquín Ortega-Castro Rodrigo Casasnovas Bartolomé Vilanova Juan Frau New insights into human farnesyl pyrophosphate synthase inhibition by second-generation bisphosphonate drugs. 675-688 2017 31 J. Comput. Aided Mol. Des. 7 https://doi.org/10.1007/s10822-017-0034-5 https://www.wikidata.org/entity/Q50576810 db/journals/jcamd/jcamd31.html#FernandezROCVF17

David Fernández Joaquín Ortega-Castro Laura Mariño Joan Perelló Juan Frau Mechanistic insights into protonation state as a critical factor in hFPPS enzyme inhibition. 667-680 2015 29 J. Comput. Aided Mol. Des. 7 https://doi.org/10.1007/s10822-015-9853-4 https://www.wikidata.org/entity/Q85390872 db/journals/jcamd/jcamd29.html#FernandezOMPF15

David Fernández Joaquín Ortega-Castro Juan Frau Human farnesyl pyrophosphate synthase inhibition by nitrogen bisphosphonates: a 3D-QSAR study. 739-754 2013 27 J. Comput. Aided Mol. Des. 8 https://doi.org/10.1007/s10822-013-9674-2 https://www.wikidata.org/entity/Q87313284 db/journals/jcamd/jcamd27.html#FernandezOF13

Miguel Coll Juan Frau Bartolomé Vilanova Josefa Donoso Francisco Muñoz Electrostatic and structural similarity of classical and non-classical lactam compounds. 819-833 2001 15 J. Comput. Aided Mol. Des. 9 https://doi.org/10.1023/A:1013123702720 https://www.wikidata.org/entity/Q77447721 db/journals/jcamd/jcamd15.html#CollFVDM01

Juan Frau Sarah L. Price On the electrostatic and steric similarity of lactam compounds and the natural substrate for bacterial cell-wall biosynthesis. 107-122 1996 10 J. Comput. Aided Mol. Des. 2 db/journals/jcamd/jcamd10.html#FrauP96 https://doi.org/10.1007/BF00402819 https://www.wikidata.org/entity/Q71347769

Juan Frau Josefa Donoso Francisco Muñoz Francisco García Blanco Theoretical calculations of β-lactam antibiotics. V. AM1 calculations of hydrolysis of cephalothin in gaseous phase and influence of the solvent. 1545-1552 1993 14 J. Comput. Chem. 12 https://doi.org/10.1002/jcc.540141217 db/journals/jcc/jcc14.html#FrauDMB93

Miquel Angel Mestre Adrover Francisco García Blanco Rodrigo Casasnovas Miguel Coll Josefa Donoso David Fernández Norma Flores-Holguín Daniel Glossman-Mitnik Laura Mariño Francisco Muñoz Joaquín Ortega-Castro Joan Perelló Sarah L. Price Rafael Ramis Bartolomé Vilanova