J. Frau

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Isodesmic reaction for pKa calculations of common organic molecules

S. Sastre, R. Casasnovas, F. Muñoz, 2013, Theoretical Chemistry Accounts.

Theoretical calculations of stability constants and pKa values of metal complexes in solution: application to pyridoxamine-copper(II) complexes and their biological implications in AGE inhibition.

J. Donoso, R. Casasnovas, F. Muñoz, 2013, Physical chemistry chemical physics : PCCP.

Theoretical pKa calculations with continuum model solvents, alternative protocols to thermodynamic cycles

J. Donoso, R. Casasnovas, F. Muñoz, 2014 .

Kinetic and Molecular-Modelling Studies of Reactions of a Class-Aβ-Lactamase with Compounds Bearing a Methoxy Group on theβ-Lactam Ring

J. Donoso, F. Muñoz, J. Frau, 1999 .

Kinetic and Molecular-Modelling Study of the Interaction betweenStaphylococcus aureus PC1 Enzyme and Imipenem

J. Donoso, F. Muñoz, J. Frau, 2001 .

Evolution of class C β-lactamases: factors influencing their hydrolysis and recognition mechanisms

J. Donoso, C. Fenollar-Ferrer, F. Muñoz, 2008 .

Virtual Prospection of Marine Cyclopeptides as Therapeutics by Means of Conceptual DFT and Computational ADMET

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2022, Pharmaceuticals.

Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2020, Molecules.

Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-Based Computational Peptidology

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2020, Marine drugs.

A fast and simple evaluation of the chemical reactivity properties of the Pristinamycin family of antimicrobial peptides

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2020 .

Chemical Reactivity Properties of Standard Aromatic Amino Acids Studied by Means of Conceptual Density Functional Theory

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2019 .

Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2018, Marine drugs.

Copper(II) Binding Sites in N-Terminally Acetylated α-Synuclein: A Theoretical Rationalization.

J. Frau, J. Ortega-Castro, R. Ramis, 2017, The journal of physical chemistry. A.

Nonenzymatic Reactions above Phospholipid Surfaces of Biological Membranes: Reactivity of Phospholipids and Their Oxidation Derivatives

C. Solís-Calero, F. Muñoz, J. Frau, 2015, Oxidative medicine and cellular longevity.

Theoretical and experimental study of the vertical excitation energies in the ionic and tautomeric forms of 4-aminomethylpyridine

J. Donoso, F. Muñoz, J. Frau, 2010 .

Cost-Effectiveness Analysis of Chlorine-Based and Alternative Disinfection Systems for Pool Waters

María Rosende, M. Miró, J. Frau, 2020 .

Chemical Reactivity of Penicillins and Cephalosporins. Intramolecular Involvement of the Acyl-Amido Side Chain

J. Donoso, F. Muñoz, J. Frau, 1998 .

Electrostatic and structural similarity of classical and non-classical lactam compounds

Juan Frau, Bartolomé Vilanova, Francisco Muñoz, 2001, J. Comput. Aided Mol. Des..

Theoretical study of the deposition and adsorption of bisphosphonates on the 001 hydroxyapatite surface: Implications in the pathological crystallization inhibition and the bone antiresorptive action

J. Frau, J. Ortega-Castro, D. Fernández, 2017 .

Unraveling the NaCl Concentration Effect on the First Stages of α-Synuclein Aggregation.

J. Frau, J. Ortega-Castro, R. Ramis, 2020, Biomacromolecules.

A comparison of Conceptual DFT and Molecular Electron Density Theory (MEDT) descriptors of local chemical reactivity properties: Oxytocin and Vasopressin peptide hormones as test cases

J. Frau, Norma Flores-Holgun, Daniel, 2019 .

Towards a detailed description of pyridoxamine tautomeric species

J. Donoso, F. Muñoz, J. Frau, 2012 .

Conceptual DFT as a Novel Chemoinformatics Tool for Studying the Chemical Reactivity Properties of the Amatoxin Family of Fungal Peptides

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2019, Prime Archives in Chemistry.

Evaluation of Annona muricata Acetogenins as Potential Anti-SARS-CoV-2 Agents Through Computational Approaches

W. Cho, D. Glossman-Mitnik, N. Flores-Holguín, 2021, Frontiers in Chemistry.

Virtual Screening of Marine Natural Compounds by Means of Chemoinformatics and CDFT-Based Computational Peptidology

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2020, Marine drugs.

Chemical Reactivity Properties and Bioactivity Scores of the Angiotensin II Vasoconstrictor Octapeptide

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2019, Cheminformatics and its Applications.

Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2019, Molecules.

Computational Peptidology Assisted by Conceptual Density Functional Theory for the Study of Five New Antifungal Tripeptides

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2019, ACS omega.

Glycation of α-synuclein hampers its binding to synaptic-like vesicles and its driving effect on their fusion

J. Frau, B. Vilanova, M. Adrover, 2022, Cellular and Molecular Life Sciences.

An insight into reactivity and bioactivity properties of quorum sensing peptides against PDE10A: a computational peptidology approach

D. Glossman-Mitnik, N. Flores-Holguín, R. Amachawadi, 2022, Journal of Molecular Modeling.

Chemical Reactivity Properties, Drug-Likeness Features and Bioactivity Scores of the Cholecystokinin Peptide Hormone

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2019, Computational Molecular Bioscience.

Computed Local Chemical Reactivity of Melanoidins Red M1 and Red M2 Using Conceptual DFT

D. Glossman-Mitnik, Sift Desk Journals Open Access Journals, J. Frau, 2019 .

CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2019, Molecules.

Chemical Reactivity Theory (CRT) Study of the Melanoidin M8: Local Conceptual Density Functional Theory Descriptors

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2018 .

Chemical Reactivity Theory Applied to the Calculation of the Local Reactivity Descriptors of a Colored Maillard Reaction Product

D. Glossman-Mitnik, J. Frau, D. Glossman‐Mitnik, 2018 .

Conceptual DFT Study of the Local Chemical Reactivity of the Colored BISARG Melanoidin and Its Protonated Derivative

D. Glossman-Mitnik, J. Frau, D. Glossman‐Mitnik, 2018, Front. Chem..

Application 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

D. Glossman-Mitnik, F. Muñoz, J. Frau, 2017 .

C-H activation in pyridoxal-5'-phosphate and pyridoxamine-5'-phosphate Schiff bases: effect of metal chelation. A computational study.

J. Donoso, R. Casasnovas, F. Muñoz, 2013, The journal of physical chemistry. B.

Computational Study of the Chemical Reactivity and Bioactivity Rates of Marine Peptides Hemiasterlin and Its A and B Derivatives Used in the Cancer Treatment through Conceptual Density Functional Theory

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2019, Computational Molecular Bioscience.

Formation Mechanism of Inter-Crosslink in DNA by Nitrogen Oxides Pollutants through A Diazonium Intermediate

C. Solís-Calero, C. Morell, R. Casasnovas, 2022, International journal of molecular sciences.

An insight into reactivity and bioactivity properties of quorum sensing peptides against PDE10A: a computational peptidology approach

D. Glossman-Mitnik, N. Flores-Holguín, R. Amachawadi, 2022, Journal of Molecular Modeling.

FT-IR study of pyridoxamine 5' phosphate.

J. Donoso, F. Muñoz, J. Frau, 2003, Biochimica et biophysica acta.

DFT studies on Schiff base formation of vitamin B6 analogues. Reaction between a pyridoxamine-analogue and carbonyl compounds.

J. Donoso, F. Muñoz, J. Frau, 2010, The journal of physical chemistry. A.

Nitration and Glycation Diminish the α-Synuclein Role in the Formation and Scavenging of Cu2+-Catalyzed Reactive Oxygen Species.

J. Frau, J. Ortega-Castro, B. Vilanova, 2019, ACS chemical neuroscience.

A Comparative Study of the Glycating Power of Simple Carbohydrates in the Maillard Reaction by Means of Conceptual DFT Descriptors

D. Glossman-Mitnik, J. Frau, D. Glossman‐Mitnik, 2017 .

CALCULATIONS ON THE LOW ENERGY CONFORMERS OF N-ACETYL-D-ALANYL-D-ALANINE

J. Donoso, F. Muñoz, J. Frau, 1998 .

Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular docking and conceptual DFT studies

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2022, PloS one.

In Vitro Anticancer Screening, Molecular Docking and Antimicrobial Studies of Triazole-Based Nickel(II) Metal Complexes

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2022, Molecules.

Editorial: Recent advances, new perspectives and applications of conceptual density functional theory

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2022, Frontiers in Chemistry.

Frataxins Emerge as New Players of the Intracellular Antioxidant Machinery

J. Donoso, J. Frau, B. Vilanova, 2021, Antioxidants.

On the effect of methionine oxidation on the interplay between α-synuclein and synaptic-like vesicles.

J. Frau, B. Vilanova, M. Adrover, 2022, International journal of biological macromolecules.

Thiol-catalysed hydrolysis of benzylpenicillin

J. Donoso, F. Muñoz, J. Frau, 2000 .

Ab initio study of β-lactam compounds: acidic hydrolysis

J. Donoso, F. Muñoz, J. Frau, 1998 .

Integrated approach for studying bioactive compounds from Cladosporium spp. against estrogen receptor alpha as breast cancer drug target

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2022, Scientific Reports.

Possible binding orientations ofβ-lactams withinStaphylococcus aureus POβ-lactamase suggest factors involved inβ-lactamase resistance

S. Price, J. Frau, 1996 .

Chelating power of LR-74, a new AGE-inhibitor

J. Donoso, F. Muñoz, J. Frau, 2008 .

Preparation, Spectroscopic Characterization, Theoretical Investigations, and In Vitro Anticancer Activity of Cd(II), Ni(II), Zn(II), and Cu(II) Complexes of 4(3H)-Quinazolinone-Derived Schiff Base

R. Veerapur, A. Srinivasan, D. Glossman-Mitnik, 2020, Molecules.

Theoretical studies on Schiff base formation of vitamin b6 analogues

J. Donoso, F. Muñoz, J. Frau, 2002 .

Chemical synthesis, in vitro biological evaluation and theoretical investigations of transition metal complexes derived from 2-(((5-mercapto-1H-pyrrol-2-yl)imino) methyl)6-methoxyphenol

R. Veerapur, D. Glossman-Mitnik, N. Flores-Holguín, 2021 .

Preparation, spectroscopic investigations and chemical reactivity properties of a new schiff base ligand and its copper (II) complexes

D. Glossman-Mitnik, J. Frau, G. Shruthi, 2019, Journal of Molecular Structure.

Cu2+ complexes of some AGEs inhibitors

J. Donoso, F. Muñoz, J. Frau, 2009 .

DFT Studies on Schiff Base Formation of Vitamin B6 Analogues

J. Donoso, F. Muñoz, J. Frau, 2003 .

Chemical reactivity and bioactivity properties of the Phallotoxin family of fungal peptides based on Conceptual Peptidology and DFT study

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2019, Heliyon.

Theoretical Study of the Alkaline Hydrolysis of Tricyclic Carbapenem

H. Fasoli, J. Frau, 2005 .

In vitro anticancer activity of 4(3H)-quinazolinone derived Schiff base and its Cu(II), Zn(II) and Cd(II) complexes: Preparation, X-ray structural, spectral characterization and theoretical investigations

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2020 .

N-((1H-Pyrrol-2-yl)methylene)-6-methoxypyridin-3-amine and Its Co(II) and Cu(II) Complexes as Antimicrobial Agents: Chemical Preparation, In Vitro Antimicrobial Evaluation, In Silico Analysis and Computational and Theoretical Chemistry Investigations

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2022, Molecules.

Theoretical calculations of β‐lactam antibiotics. III. AM1, MNDO, and MINDO/3 calculations of hydrolysis of β‐lactam compound (azetidin‐2‐one ring)

J. Donoso, F. Muñoz, J. Frau, 1992 .

On the electrostatic and steric similarity of lactam compounds and the natural substrate for bacterial cell-wall biosynthesis

Sarah L. Price, Juan Frau, S. Price, 1996, J. Comput. Aided Mol. Des..

High- and low-spin Fe(III) complexes of various AGE inhibitors.

J. Donoso, R. Casasnovas, F. Muñoz, 2012, The journal of physical chemistry. A.

Alkaline hydrolysis of cefotaxime. A HPLC and 1H NMR study.

J. Donoso, F. Muñoz, J. Frau, 1994, Journal of pharmaceutical sciences.

C-H activation in pyridoxal-5'-phosphate Schiff bases: the role of the imine nitrogen. A combined experimental and computational study.

J. Donoso, R. Casasnovas, F. Muñoz, 2012, The journal of physical chemistry. B.

Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors

D. Glossman-Mitnik, J. Frau, D. Glossman‐Mitnik, 2017, Molecules.

Theoretical studies on transimination of vitamin B6 analogs

J. Donoso, F. Muñoz, J. Frau, 2002 .

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

J. Frau, J. Ortega-Castro, D. Fernández, 2017 .

A DFT study of the carboxymethyl-phosphatidylethanolamine formation from glyoxal and phosphatidylethanolamine surface. Comparison with the formation of N(ε)-(carboxymethyl)lysine from glyoxal and L-lysine.

A. Hernández-Laguna, F. Muñoz, J. Frau, 2015, Physical chemistry chemical physics : PCCP.

The hypotensive drug 2-hydroxyoleic acid modifies the structural properties of model membranes

P. Escribá, S. Funari, J. Frau, 2004, Molecular membrane biology.

Mechanistic insights into protonation state as a critical factor in hFPPS enzyme inhibition

David Fernández, Laura Mariño, Joaquín Ortega-Castro, 2015, Journal of Computer-Aided Molecular Design.

Study of the Alkaline Hydrolysis of the Azetidin‐2‐one Ring by ab initio Methods: Influence of the solvent

J. Donoso, F. Muñoz, J. Frau, 1997 .

Theoretical Calculations of β‐Lactam Antibiotics. Part VII. Influence of the solvent on the basic hydrolysis of the β‐lactam ring

J. Donoso, F. Muñoz, J. Frau, 1996 .

Theoretical calculations of β‐lactam antibiotics. V. AM1 calculations of hydrolysis of cephalothin in gaseous phase and influence of the solvent

J. Donoso, Juan Frau, Francisco Muñoz, 1993, J. Comput. Chem..

Ab initio study of the alkaline hydrolysis of a thio-β-lactam structure

Juan Frau, Bartolomé Vilanova, Francisco Muñoz, 2000 .

Theoretical Calculations of β‐Lactam Antibiotics. Part VI. AM1 calculations of alkaline hydrolysis of clavulanic acid

J. Donoso, F. Muñoz, J. Frau, 1994 .

Theoretical calculations of β-lactam antibiotics

J. Donoso, F. Muñoz, J. Frau, 1991 .

Alkaline hydrolysis of N-methylazetidin-2-one. Hydration effects

J. Donoso, F. Muñoz, J. Frau, 1998 .

Semiempirical and ab initio calculations on the alkaline hydrolysis of the β-lactam ring Influence of the solvent

J. Donoso, F. Muñoz, J. Frau, 1997 .

PM3 study of reactivity of non-classical β-lactam structures

J. Donoso, Juan Frau, Francisco Muñoz, 1999 .

Semiempirical calculations of the hydrolysis of penicillin G

J. Donoso, F. Muñoz, J. Frau, 1997 .

β-Lactamase-catalysed hydrolysis of cephalexin: evolution of the cephalosporoate intermediate

J. Donoso, F. Muñoz, J. Frau, 1997 .

Unravelling the effect of N(ε)-(carboxyethyl)lysine on the conformation, dynamics and aggregation propensity of α-synuclein†

R. Casasnovas, J. Frau, J. Ortega-Castro, 2020, Chemical science.

An integrated molecular modeling protocol for drug screening based on conceptual density functional theory and chemoinformatics for the study of marine cyclopeptides

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2021, Journal of Molecular Modeling.

Isodesmic reaction for accurate theoretical pKa calculations of amino acids and peptides.

S. Sastre, R. Casasnovas, F. Muñoz, 2016, Physical chemistry chemical physics : PCCP.

Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2022, Molecules.

Molecular Modeling of Henry–Michaelis and Acyl–Enzyme Complexes between Imipenem and Enterobacter cloacae P99 β‐Lactamase

J. Donoso, C. Fenollar-Ferrer, F. Muñoz, 2005, Chemistry & biodiversity.

Computational prediction of the preferred glycation sites of model helical peptides derived from human serum albumin (HSA) and lysozyme helix 4 (LH4)

D. Glossman-Mitnik, J. Frau, R. Ramis, 2017, Theoretical Chemistry Accounts.

Molecular modelling studies on Henry-Michaelis complexes of a class-C β-lactamase and β-lactam compounds

Juan Frau, Bartolomé Vilanova, Francisco Muñoz, 2002 .

Virtual Screening for Potential Phytobioactives as Therapeutic Leads to Inhibit NQO1 for Selective Anticancer Therapy

D. Glossman-Mitnik, N. Flores-Holguín, R. Thimmulappa, 2021, Molecules.

Glycation of Lysozyme by Glycolaldehyde Provides New Mechanistic Insights in Diabetes-Related Protein Aggregation.

J. Donoso, K. Pauwels, J. Frau, 2017, ACS chemical biology.

New insights into human farnesyl pyrophosphate synthase inhibition by second-generation bisphosphonate drugs

David Fernández, Juan Frau, Joaquín Ortega-Castro, 2017, Journal of Computer-Aided Molecular Design.

Human farnesyl pyrophosphate synthase inhibition by nitrogen bisphosphonates: a 3D-QSAR study

David Fernández, Juan Frau, Joaquín Ortega-Castro, 2013, Journal of Computer-Aided Molecular Design.

Does glycation really distort the peptide α-helicity?

R. Casasnovas, J. Frau, J. Ortega-Castro, 2019, International journal of biological macromolecules.

Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT

D. Glossman-Mitnik, J. Frau, D. Glossman‐Mitnik, 2018, Molecules.

Computational Prediction of the Protonation Sites of Ac-Lys-(Ala)n-Lys-NH2 Peptides through Conceptual DFT Descriptors

D. Glossman-Mitnik, S. Sastre, J. Frau, 2017, Molecules.

A comparison of the Minnesota family of density functionals for the calculation of conceptual DFT descriptors: citrus flavonoids as a test case

F. Muñoz, J. Frau, 2017 .

A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol

D. Glossman-Mitnik, F. Muñoz, J. Frau, 2016, Molecules.

A Coarse-Grained Molecular Dynamics Approach to the Study of the Intrinsically Disordered Protein α-Synuclein

Laura Mariño, Rafael Ramis, Joaquín Ortega-Castro, 2019, J. Chem. Inf. Model..

A Systematic DFT Study of Some Plausible Zn(II) and Al(III) Interaction Sites in N-Terminally Acetylated α-Synuclein.

J. Frau, J. Ortega-Castro, R. Ramis, 2018, Journal of Physical Chemistry A.

Cu2+, Ca2+, and methionine oxidation expose the hydrophobic α-synuclein NAC domain.

J. Frau, J. Ortega-Castro, R. Ramis, 2020, International journal of biological macromolecules.

Assessment of the Validity of Some Minnesota Density Functionals for the Prediction of the Chemical Reactivity of the SYBR Green I and Ethidium Bromide Nucleic Acid Stains

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2017 .

Conceptual DFT Descriptors of Amino Acids with Potential Corrosion Inhibition Properties Calculated with the Latest Minnesota Density Functionals

D. Glossman-Mitnik, J. Frau, D. Glossman‐Mitnik, 2017, Front. Chem..

Avoiding gas-phase calculations in theoretical pKa predictions

J. Donoso, R. Casasnovas, F. Muñoz, 2011 .

Simplification of the CBS‐QB3 method for predicting gas‐phase deprotonation free energies

J. Donoso, R. Casasnovas, F. Muñoz, 2010 .

Absolute and relative pKa calculations of mono and diprotic pyridines by quantum methods

J. Donoso, R. Casasnovas, F. Muñoz, 2009 .

Synthesis, Computational Pharmacokinetics Report, Conceptual DFT-Based Calculations and Anti-Acetylcholinesterase Activity of Hydroxyapatite Nanoparticles Derived From Acorus Calamus Plant Extract

D. Glossman-Mitnik, N. Flores-Holguín, R. Amachawadi, 2021, Frontiers in Chemistry.

Formation mechanism of glyoxal-DNA adduct, a DNA cross-link precursor.

J. Donoso, R. Casasnovas, F. Muñoz, 2017, International journal of biological macromolecules.

How Does Pyridoxamine Inhibit the Formation of Advanced Glycation End Products? The Role of Its Primary Antioxidant Activity

R. Casasnovas, J. Frau, J. Ortega-Castro, 2019, Antioxidants.

Conceptual DFT-Based Computational Peptidology, Pharmacokinetics Study and ADMET Report of the Veraguamides A–G Family of Marine Natural Drugs

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2022, Marine drugs.

Computational peptidology approach to the study of the chemical reactivity and bioactivity properties of Aspergillipeptide D, a cyclopentapeptide of marine origin

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2022, Scientific reports.

A CDFT-Based Computational Peptidology (CDFT-CP) Study of the Chemical Reactivity and Bioactivity of the Marine-Derived Alternaramide Cyclopentadepsipeptide

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2021, Journal of Chemistry.

In Silico Pharmacokinetics, ADMET Study and Conceptual DFT Analysis of Two Plant Cyclopeptides Isolated From Rosaceae as a Computational Peptidology Approach

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2021, Frontiers in Chemistry.

Investigation of Antifungal Properties of Synthetic Dimethyl-4-Bromo-1-(Substituted Benzoyl) Pyrrolo[1,2-a] Quinoline-2,3-Dicarboxylates Analogues: Molecular Docking Studies and Conceptual DFT-Based Chemical Reactivity Descriptors and Pharmacokinetics Evaluation

R. Veerapur, D. Glossman-Mitnik, N. Flores-Holguín, 2021, Molecules.

Hydrolysis of a chlorambucil analogue. A DFT study.

J. Donoso, F. Muñoz, J. Frau, 2011, The journal of physical chemistry. A.

Density Functional Theory Studies on Transimination of Vitamin B6 Analogues through Geminal Diamine Formation

J. Donoso, F. Muñoz, J. Frau, 2004 .

Preliminary Evaluation of Lablab purpureus Phytochemicals for Anti-BoHV-1 Activity Using In Vitro and In Silico Approaches

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2023, ACS omega.

Tyrosine Nitroxidation Does Not Affect the Ability of α-Synuclein to Bind Anionic Micelles, but It Diminishes Its Ability to Bind and Assemble Synaptic-like Vesicles

J. Frau, B. Vilanova, M. Adrover, 2023, Antioxidants.

Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation

D. Glossman-Mitnik, J. Frau, D. Glossman‐Mitnik, 2017 .

Role of β‐lactam carboxyl group on binding of penicillins and cephalosporins to class C β‐lactamases

J. Donoso, C. Fenollar-Ferrer, F. Muñoz, 2003 .

A Conceptual DFT Study of the Chemical Reactivity of Magnesium Octaethylporphyrin (MgOEP) as Predicted by the Minnesota Family of Density Functionals

D. Glossman-Mitnik, F. Muñoz, J. Frau, 2017 .

The pyridoxamine action on Amadori compounds: A reexamination of its scavenging capacity and chelating effect.

J. Donoso, F. Muñoz, J. Frau, 2008, Bioorganic & medicinal chemistry.

Theoretical study on the distribution of atomic charges in the Schiff bases of 3-hydroxypyridine-4-aldehyde and alanine. The effect of the protonation state of the pyridine and imine nitrogen atoms

J. Donoso, R. Casasnovas, F. Muñoz, 2009 .

Chemical-Reactivity Properties, Drug Likeness, and Bioactivity Scores of Seragamides A-F Anticancer Marine Peptides: Conceptual Density Functional Theory Viewpoint

Daniel Glossman-Mitnik, Norma Flores-Holguín, Juan Frau, 2019, Comput..

Computational prediction of bioactivity scores and chemical reactivity properties of the Parasin I therapeutic peptide of marine origin through the calculation of global and local conceptual DFT descriptors

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2019, Theoretical Chemistry Accounts.

Local Molecular Reactivity of the Colored Dansylglycine in Water and Dioxane Studied through Conceptual DFT

D. Glossman-Mitnik, J. Frau, D. Glossman‐Mitnik, 2018, Journal of Chemistry.

Computational study of the chemical reactivity of the Blue-M1 intermediate melanoidin

D. Glossman-Mitnik, J. Frau, D. Glossman‐Mitnik, 2018, Computational and Theoretical Chemistry.

Blue M2: an intermediate melanoidin studied via conceptual DFT

D. Glossman-Mitnik, J. Frau, D. Glossman‐Mitnik, 2018, Journal of Molecular Modeling.

Conceptual DFT study of the local chemical reactivity of the dilysyldipyrrolones A and B intermediate melanoidins

D. Glossman-Mitnik, J. Frau, D. Glossman‐Mitnik, 2018, Theoretical Chemistry Accounts.

Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2019, Journal of Chemistry.

Conceptual DFT as a Helpful Chemoinformatics Tool for the Study of the Clavanin Family of Antimicrobial Marine Peptides

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2019, Density Functional Theory Calculations.

Conceptual DFT as a chemoinformatics tool for the study of the Taltobulin anticancer peptide

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2019, BMC Research Notes.

Chemical synthesis, spectroscopic studies, chemical reactivity properties and bioactivity scores of an azepin-based molecule

D. Glossman-Mitnik, J. Frau, J. Castro, 2019, Journal of Molecular Structure.

Impact of the ionic forms on the UV–Vis spectra 2‐hydroxybenzylamine. A TD‐DFT study

J. Donoso, F. Muñoz, J. Frau, 2010 .

A comparative study of the chemical reactivity of pyridoxamine, Ac-Phe-Lys and Ac-Cys with various glycating carbonyl compounds

J. Donoso, F. Muñoz, J. Frau, 2009, Amino Acids.

Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2021, ChemistryOpen.

Validation of the Koopman's Theoremin DFT by Means of the Calculation ofthe Conceptual DFT Descriptors of ThreeFluorescent DNA Staining Dyes

F. Muñoz, J. Frau, D. Mitnik, 2016 .

Molecular insights into the in silico discovery of corilagin from Terminalia chebula as a potential dual inhibitor of SARS-CoV-2 structural proteins.

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2022, Journal of biomolecular structure & dynamics.

Conceptual DFT as a chemoinformatics tool for the study of the Taltobulin anticancer peptide

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2019, BMC Research Notes.

Revisiting the Validation of the KID Methodology through CDFT Descriptors of Fluorescent DNA Staining Dyes

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2021, Challenges and Advances in Chemical Science Vol. 2.

Understanding the effect of the membrane-mimetic micelles on the interplay between α-synuclein and Cu(II)/Cu(I) cations.

K. Pauwels, J. Frau, B. Vilanova, 2023, Journal of inorganic biochemistry.

A density functional theory study of the free‐radical scavenging activity of aminoguanidine. Comparison with its reactive carbonyl compound and metal scavenging activities

N. Mora-Diez, R. Casasnovas, J. Frau, 2019, International Journal of Quantum Chemistry.

Modelling the repair of carbon-centred protein radicals by the antioxidants glutathione and Trolox

N. Mora-Diez, R. Casasnovas, J. Frau, 2019, New Journal of Chemistry.

Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G

D. Glossman-Mitnik, N. Flores-Holguín, J. Frau, 2023, Theoretical Chemistry Accounts.

Isodesmic reaction for accurate theoretical pKa calculations of amino acids and peptides.

S. Sastre, R. Casasnovas, J. Frau, 2016, Physical chemistry chemical physics : PCCP.

Scavenger mechanism of methylglyoxal by metformin. A DFT study

F. Muñoz, J. Frau, J. Ortega-Castro, 2015, Theoretical Chemistry Accounts.

PM 3 study of reactivity of non-classical b-lactam structures

J. Donoso, J. Frau, M. Coll, 1999 .

Interactions of fatty acids with phosphatidylethanolamine membranes: X-ray diffraction and molecular dynamics studies

P. Escribá, S. Funari, J. Frau, 2010, Journal of Lipid Research.

Computational prediction of the pKas of small peptides through Conceptual DFT descriptors

J. Frau, N. Hernández-Haro, D. Glossman‐Mitnik, 2017 .

A conceptual DFT study of the molecular properties of glycating carbonyl compounds

J. Frau, D. Glossman‐Mitnik, 2017, Chemistry Central Journal.

Citation: Frau J, Glossman-Mitnik D. Computational Prediction of the Reactivity Sites of Alzheimer Amyloid b-Peptides

J. Frau, D. Glossman‐Mitnik, 2017 .

Investigating the Chemical Reactivity of Kahalalides: A Promising Source of Therapeutic Peptides from Marine Natural Products Using Conceptual Density Functional Theory

N. Flores-Holguín, J. Frau, D. Glossman‐Mitnik, 2023, ChemistrySelect.