A self-adapting first-principles exploration on the dissociation mechanism in sodiated aldohexose pyranoses assisted with neural network potentials
Pei‐Kang Tsou, Hai Thi Huynh, Huu Trong Phan, Jer‐Lai Kuo
Abstract
A self-adapting first-principles exploration to understand the mechanism of collision-induced dissociation (CID) in mono-saccharides assisted with neural network potentials (NNP).
Topics & Concepts
Dissociation (chemistry)Mechanism (biology)Artificial neural networkChemistryComputational chemistryComputer scienceArtificial intelligenceOrganic chemistryEpistemologyPhilosophySpectroscopy and Quantum Chemical StudiesProtein Structure and DynamicsComputational Drug Discovery Methods