Author

M. O'Mara

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Open access Sep 2026

A Graph‐Based Machine Learning Framework to Assign Empirical Interaction Parameters for Novel Molecules

Molecular dynamics (MD) simulations of novel molecules are essential to modern drug discovery and related fields that require large‐scale sampling of chemical space. However, obtaining accurate and robust force field parameters for novel molecules remains a major challenge. One approach to this problem is to perform qu...

Yao Fu, M. Stroet, M. O'Mara · Journal of Computational Che... · 0 citations

Open access Jul 2026

Expanded molecular pathomechanisms of GlyR α2 subunit variants in neurodevelopmental disorders and epileptic encephalopathy

These findings expand the clinical and mechanistic spectrum of GlyR α2 variants, identify a key determinant of picrotoxin binding, and highlight unresolved roles of intracellular protein-protein interaction motifs in GlyR α2 function.

Sean D. Fraser, Anna-Lena Wiessler, W. Choi et al. · Scientific Reports · 0 citations