Molecular pharmaceuticsLipidsNanoparticlesMolecular Dynamics SimulationHydrogen-Ion ConcentrationProtons
Structure-Based Modeling of Environment-Dependent Protonation States Across LNP Formulations with Atomistic CpHMD.
Kyle J Colston, Santiago C Monsalve, Severin T Schneebeli
Published: 202510.1021/acs.molpharmaceut.5c00348
Abstract
The pKa values and associated protonation states of ionizable lipids in lipid nanoparticle (LNP) formulations are strongly dependent on their chemical environment. This phenomenon leads to poorly understood structure-function relationships that influ…
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