Juan Frau

Demos — United States

Chemistry · Physical Sciences

35h-index3.6kcitations226works0.52yr avg
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Research Topics

Free Radicals and Antioxidants(62), Computational Drug Discovery Methods(59), Organic Chemistry Cycloaddition Reactions(37), Antibiotics Pharmacokinetics and Efficacy(27), Synthesis of β-Lactam Compounds(23)

Publications226 total

Computational strategies for exploring amino acids and peptides as inhibitors of Advanced Glycation Endproducts
Journal of Molecular Graphics and Modelling·2025Open Access
Exploring the reactivity landscape of bioactive peptides using conceptual DFT and molecular modeling tools
Computational Biology and Chemistry·2025Open Access
Unveiling Pipestelides A–C: conceptual density functional theory-based computational peptidology approach to their chemical and pharmacological potential
Theoretical Chemistry Accounts·2025
On the Potential Role of Phytate Against Neurodegeneration: It Protects Against Fe3+-Catalyzed Degradation of Dopamine and Ascorbate and Against Fe3+-Induced Protein Aggregation
International Journal of Molecular Sciences·2025· 1 citedOpen Access
Exploring the Chemical and Pharmaceutical Potential of Kapakahines A–G Using Conceptual Density Functional Theory-Based Computational Peptidology
Computation·2025· 2 citedOpen Access
On the Potential Role of Phytate Against Neurodegeneration: It Protects Against Fe3+-Catalyzed Degradation of Dopamine and Ascorbate, and Against Fe3+-Induced Protein Aggregation
Preprints.org·2025Open Access
Investigating the Chemical Reactivity of Kahalalides: A Promising Source of Therapeutic Peptides from Marine Natural Products Using Conceptual Density Functional Theory
ChemistrySelect·2023· 1 cited
Exploring the Chemical Reactivity andBioactivity of Romidepsin: A CDFT-BasedComputational Peptidology Study
Research Square (Research Square)·2023Open Access
Understanding the chemical reactivity and biological properties of patellamides using theoretical and computational methods
Computational and Theoretical Chemistry·2023· 5 cited
Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G
Theoretical Chemistry Accounts·2023
Understanding the effect of the membrane-mimetic micelles on the interplay between α-synuclein and Cu(II)/Cu(I) cations
Journal of Inorganic Biochemistry·2023· 3 citedOpen Access
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
Antioxidants·2023· 2 citedOpen Access
Preliminary Evaluation of<i>Lablab purpureus</i>Phytochemicals for Anti-BoHV-1 Activity Using In Vitro and In Silico Approaches
ACS Omega·2023· 9 citedOpen Access
Author Correction: Integrated approach for studying bioactive compounds from Cladosporium spp. against estrogen receptor alpha as breast cancer drug target
Scientific Reports·2023Open Access
Computational Chemistry and Molecular Modeling Techniques for the Study of Micropeptin EI-964: Insights into Its Chemical Reactivity and Potential Pharmaceutical Properties
Computational Molecular Bioscience·2023· 3 citedOpen Access
On the effect of methionine oxidation on the interplay between α-synuclein and synaptic-like vesicles
International Journal of Biological Macromolecules·2022· 13 citedOpen Access
Molecular insights into the <i>in silico</i> discovery of corilagin from <i>Terminalia chebula</i> as a potential dual inhibitor of SARS-CoV-2 structural proteins
Journal of Biomolecular Structure and Dynamics·2022· 19 cited
Integrated approach for studying bioactive compounds from Cladosporium spp. against estrogen receptor alpha as breast cancer drug target
Scientific Reports·2022· 35 citedOpen Access
Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies
Molecules·2022· 12 citedOpen Access
Correction to: An insight into reactivity and bioactivity properties of quorum sensing peptides against PDE10A: a computational peptidology approach
Journal of Molecular Modeling·2022Open Access
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Frequent Co-authors

Daniel Glossman‐Mitnik(26), Francisco Muñoz(19), Joaquín Ortega‐Castro(18), Josefa Donoso(16), Norma Flores‐Holguín(15), Rodrigo Casasnovas(13), Miquel Adrover(8), Bartolomé Vilanova(7), Shiva Prasad Kollur(6), Sushma Pradeep(5), Rafael Ramis(4), Chandan Shivamallu(4), Antoni Salvà(3), Asad Syed(3), A. Salvà(2), David Fernández(2), Sebastián Sastre(2), Laura Mariño(2), Shashanka K. Prasad(2), Joaquín Ortega Castro(2)