João T. S. Coimbra

Universidade do Porto — Portugal

Materials Science · Physical Sciences

15h-index921citations65works1.22yr avg
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Research Topics

X-ray Diffraction in Crystallography(14), Crystallization and Solubility Studies(13), Protein Structure and Dynamics(11), Mitochondrial Function and Pathology(7), Lipid Membrane Structure and Behavior(7)

Publications65 total

Molecular dynamics of Lys49 PLA2-like toxins: Insights into solution and membrane-bound conformations
Toxicon·2025· 1 citedOpen Access
Author response for "Achieving a Dramatic Blue Colour Stability in Anthocyanins Bearing Acylated Sugars in Position 3’,5’"
2025
Reaction Mechanism and Catalytic Determinants of a Highly Active De Novo Metalloesterase
ACS Catalysis·2025· 2 cited
Achieving a dramatic blue colour stability in anthocyanins bearing acylated sugars in position 3′,5′
Chemical Communications·2025· 2 citedOpen Access
Crosstalk of Nucleic Acid Mimics with Lipid Membranes: A Multifaceted Computational and Experimental Study
Biochemistry·2024
Venomous Peptides: Molecular Origin of the Toxicity of Snake Venom PLA<sub>2</sub>-like Peptides
JACS Au·2024· 2 citedOpen Access
Deciphering the Catalytic Mechanism of Virginiamycin B Lyase with Multiscale Methods and Molecular Dynamics Simulations
Journal of Chemical Information and Modeling·2023· 1 cited
Dataset from "Deciphering the Catalytic Mechanism of Virginiamycin B Lyase with Multiscale Methods and Molecular Dynamics Simulations"
2023Open Access
Dataset from "Deciphering the Catalytic Mechanism of Virginiamycin B Lyase with Multiscale Methods and Molecular Dynamics Simulations"
Zenodo (CERN European Organization for Nuclear Research)·2023Open Access
CCDC 2084071: Experimental Crystal Structure Determination
The Cambridge Structural Database·2023Open Access
CCDC 2084073: Experimental Crystal Structure Determination
The Cambridge Structural Database·2023Open Access
CCDC 2084074: Experimental Crystal Structure Determination
The Cambridge Structural Database·2023Open Access
CCDC 2084067: Experimental Crystal Structure Determination
The Cambridge Structural Database·2023Open Access
Beyond the TPP<sup>+</sup>“gold standard”: a new generation mitochondrial delivery vector based on extended PN frameworks
Chemical Science·2023· 7 citedOpen Access
Cover Feature: Different Enzyme Conformations Induce Different Mechanistic Traits in HIV‐1 Protease (Chem. Eur. J. 42/2022)
Chemistry - A European Journal·2022
Different Enzyme Conformations Induce Different Mechanistic Traits in HIV‐1 Protease
Chemistry - A European Journal·2022· 6 citedOpen Access
Phosphazenylphosphonium Frameworks: A Novel Main Group Mitochondrial Delivery Vector with Enhanced Properties
2022Open Access
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 of Chemical Information and Modeling·2022· 19 citedOpen Access
Exploring the permeation of fluoroquinolone metalloantibiotics across outer membrane porins by combining molecular dynamics simulations and a porin-mimetic in vitro model
Biochimica et Biophysica Acta (BBA) - Biomembranes·2021· 5 citedOpen Access
CCDC 2078443: Experimental Crystal Structure Determination
The Cambridge Structural Database·2021Open Access
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Frequent Co-authors

Pedro Alexandrino Fernandes(44), Maria J. Ramos(41), How Chee Ong(11), Bengang Xing(11), Felipe Garcı́a(10), Natércia F. Brás(8), Maria Rangel(8), Rui P. P. Neves(6), Sérgio F. Sousa(4), Carla F. Sousa(4), Paula Gameiro(4), Germain Kwek(4), Hu Zhang(3), Oi Lian Kon(3), Ming Da Lee(3), Luís M. C. Teixeira(3), Tânia Moniz(3), António J. M. Ribeiro(2), Rui Pedro Ribeiro(2), Inês C. M. Simões(2)