Combination of Molecular Dynamics Simulations and Machine Learning Reveals Structural Characteristics of Stereochemistry-Specific Interdigitation of Synthetic Monomycoloyl Glycerol Analogs. - Suvi Heinonen; Artturi Koivuniemi; Matthew Davies; Mikko Karttunen; Camilla Foged; Alex Bunker (J. Chem. Inf. Model., 2025)