Clare McCabe

18PUBLICATIONS
35CO-AUTHORS
Computational chemistrySurface properties of condensed matterComputational methods in fluid flow, heat and mass transfer (incl. computational fluid dynamics)Supramolecular chemistryNeural networks
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Publications (18)

|Apr 06, 2026
Quantum Chemical Topology Analysis of Covalent Interactions in the Hydration of F- along with the Zinc Finger of NPL4 and Its Application to the Delimitation of QM/MM Boundaries.

Cristian E Bahena-Méndez, Humberto Saint-Martin, Clare McCabe

|Nov 13, 2025
New Coarse-Grained Models for Stratum Corneum Ceramides Reveal Headgroup-Dependent Structural Organization.

Chloe O Frame, Parashara Shamaprasad, Shubham Deshpande

|Oct 10, 2025
On the choice of acceleration amplitude for predicting shear viscosity using the periodic perturbation method.

Lingfeng Gui, Evangelos Tsochantaris, Kieran Nehil-Puleo

|Sep 05, 2025
Evaluating the Structural Response of Amphiphilic Monolayers to Environmental Stimuli.

Allison V Cordova-Huaman, Nicholas C Craven, Marea J Blake

|Jun 18, 2025
Achieving Reproducibility and Replicability of Molecular Dynamics and Monte Carlo Simulations Using the Molecular Simulation Design Framework (MoSDeF).

Nicholas C Craven, Ramanish Singh, Co D Quach

|Jun 25, 2024
The Sphingosine and Phytosphingosine Ceramide Ratio in Lipid Models Forming the Short Periodicity Phase: An Experimental and Molecular Simulation Study.

Andreea Nădăban, Chloe O Frame, Dounia El Yachioui

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Frequent Collaborators

7 joint publications

Christopher R Iacovella

4 joint publications

Andrew Z Summers

3 joint publications

Annette L Bunge

2 joint publications

Peter T Cummings