Goedele Roos

7PUBLICATIONS
12CO-AUTHORS
Surface water hydrologyTheoretical quantum chemistryCondensed matter modelling and density functional theoryChemical thermodynamics and energeticsMedical infection agents (incl. prions)
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Publications (7)

|Sep 18, 2025
Quantifying water hydrogen bonding from the surface electrostatic potential at varying iso-density contours.

Goedele Roos, Danny E P Vanpoucke, Ralf Blossey

|Feb 13, 2025
No Boundaries and Naturally-Defined Boundaries Obtained via the Electrostatic Potential.

Goedele Roos, Danny E P Vanpoucke, Jane S Murray

|Feb 16, 2024
Probing intramolecular interactions using molecular electrostatic potentials: changing electron density contours to unveil both attractive and repulsive interactions.

Goedele Roos, Jane S Murray

|Sep 28, 2023
Intramolecular Repulsion Visible Through the Electrostatic Potential in Disulfides: Analysis via Varying Iso-density Envelopes.

Goedele Roos, Jane S Murray

|Sep 01, 2022
Native glycosylation and binding of the antidepressant paroxetine in a low-resolution crystal structure of human myeloperoxidase.

Lucas Krawczyk, Shubham Semwal, Jalal Soubhye

|Dec 22, 2020
Histidine <i>versus</i> Cysteine-Bearing Heme-Dependent Halogen Peroxidases: Parallels and Differences for Cl<sup>-</sup> Oxidation.

Goedele Roos, Jeremy N Harvey

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Frequent Collaborators

3 joint publications

Jane S Murray

2 joint publications

Danny E P Vanpoucke

1 joint publications

Ramón Alain Miranda-Quintana

1 joint publications

Jeremy N Harvey