Machine-learned potentials (MLPs) have transformed the field of molecular simulations by scaling "quantum-accurate" potentials to linear time complexity. While they provide more accurate reproduction of physical properties as compared to empirical force fields, it is still computationally costly to generate their training data sets from ab initio calculations. Despite the emergence of foundational or general MLPs for organic molecules and dense materials, it is unexplored if one general MLP can be effectively developed for a wide variety of nanoporous metal-organic frameworks (MOFs) with different chemical moieties and geometric properties.
View Article and Find Full Text PDFThe neurokinin-1 receptors (NK1Rs) in the forebrain medial septum (MS) region are localized exclusively on cholinergic neurons that partly project to the hippocampus and the cingulate cortex (Cg), regions implicated in nociception. In the present study, we explored the hypothesis that neurotransmission at septal NK1R and hippocampal cholinergic mechanisms mediate experimental neuropathic pain in the rodent chronic constriction injury model (CCI). Our investigations showed that intraseptal microinjection of substance P (SP) in rat evoked a peripheral hypersensitivity (PH)-like response in uninjured animals that was attenuated by systemic atropine sulphate, a muscarinic-cholinergic receptor antagonist.
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