Neural-network-based molecular dynamics simulations reveal that proton transport in water is doubly gated by sequential hydrogen-bond exchange
Axel Gomez, Ward H. Thompson, Damien Laage
Topics & Concepts
ChemistryProtonMolecular dynamicsHydrogen bondProton transportChemical physicsSpectroscopyInfrared spectroscopyMolecular vibrationHydrogenComputational chemistryMoleculeMembraneOrganic chemistryQuantum mechanicsPhysicsBiochemistrySpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics StudiesElectron Spin Resonance Studies