Joao S. Coimbra

Porto, 4169007, Portugal

Last Updated: 09/26/2026

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Found 39 publications

Methods for the establishment of enzymatic mechanisms - from QM to ML.

Methods for the establishment of enzymatic mechanisms - from QM to ML.

Journal: Chemical science

Published: March 16, 2026

Achieving stable blue coloration of anthocyanins through pH-Modulated protein complexation.

Achieving stable blue coloration of anthocyanins through pH-Modulated protein complexation.

Journal: Journal of advanced research

Published: August 25, 2025

Molecular dynamics of Lys49 PLA2-like toxins: Insights into solution and membrane-bound conformations.

Molecular dynamics of Lys49 PLA2-like toxins: Insights into solution and membrane-bound conformations.

Journal: Toxicon : official journal of the International Society on Toxinology

Published: July 28, 2025

Achieving a dramatic blue colour stability in anthocyanins bearing acylated sugars in position 3',5'.

Achieving a dramatic blue colour stability in anthocyanins bearing acylated sugars in position 3',5'.

Journal: Chemical communications (Cambridge, England)

Published: July 15, 2025

Venomous Peptides: Molecular Origin of the Toxicity of Snake Venom PLA2-like Peptides.

Venomous Peptides: Molecular Origin of the Toxicity of Snake Venom PLA2-like Peptides.

Journal: JACS Au

Published: July 17, 2024

Deciphering the Catalytic Mechanism of Virginiamycin B Lyase with Multiscale Methods and Molecular Dynamics Simulations.

Deciphering the Catalytic Mechanism of Virginiamycin B Lyase with Multiscale Methods and Molecular Dynamics Simulations.

Journal: Journal of chemical information and modeling

Published: October 04, 2023

Deep-sea mining: using hyperbaric conditions to study the impact of sediment plumes in the subtidal clam Spisula solida.

Deep-sea mining: using hyperbaric conditions to study the impact of sediment plumes in the subtidal clam Spisula solida.

Journal: Environmental science and pollution research international

Published: March 06, 2023

Beyond the TPP+ "gold standard": a new generation mitochondrial delivery vector based on extended PN frameworks.

Beyond the TPP+ "gold standard": a new generation mitochondrial delivery vector based on extended PN frameworks.

Journal: Chemical science

Published: November 25, 2022

Transmembrane Protease Serine 2 Proteolytic Cleavage of the SARS-CoV-2 Spike Protein: A Mechanistic Quantum Mechanics/Molecular Mechanics Study to Inspire the Design of New Drugs To Fight the COVID-19 Pandemic.

Transmembrane Protease Serine 2 Proteolytic Cleavage of the SARS-CoV-2 Spike Protein: A Mechanistic Quantum Mechanics/Molecular Mechanics Study to Inspire the Design of New Drugs To Fight the COVID-19 Pandemic.

Journal: Journal of chemical information and modeling

Published: May 13, 2022

Different Enzyme Conformations Induce Different Mechanistic Traits in HIV-1 Protease.

Different Enzyme Conformations Induce Different Mechanistic Traits in HIV-1 Protease.

Journal: Chemistry (Weinheim an der Bergstrasse, Germany)

Published: April 07, 2022

Exploring the permeation of fluoroquinolone metalloantibiotics across outer membrane porins by combining molecular dynamics simulations and a porin-mimetic in vitro model.

Exploring the permeation of fluoroquinolone metalloantibiotics across outer membrane porins by combining molecular dynamics simulations and a porin-mimetic in vitro model.

Journal: Biochimica et biophysica acta. Biomembranes

Published: September 06, 2021

Alkyl vs. aryl modifications: a comparative study on modular modifications of triphenylphosphonium mitochondrial vectors.

Alkyl vs. aryl modifications: a comparative study on modular modifications of triphenylphosphonium mitochondrial vectors.

Journal: RSC chemical biology

Published: May 01, 2021

Showing 1-12 of 39

Last Updated: 09/26/2026