Constrained nuclear-electronic orbital QM/MM approach for simulating complex systems with quantum nuclear delocalization effects incorporated
Zhao X, Chen Z, Yang Y. Constrained nuclear-electronic orbital QM/MM approach for simulating complex systems with quantum nuclear delocalization effects incorporated. Chemical Physics Reviews 2024, 5: 041401. DOI: 10.1063/5.0226271.Peer-Reviewed Original ResearchNuclear quantum effectsDelocalization effectQM/MM approachLow barrier hydrogen bondHybrid quantum mechanics/molecular mechanicsHydrogen-bonded complexesHydrogen-bonded structureQuantum mechanics/molecular mechanicsElectrostatic embedding schemeProton sharingSolvation effectsQM/MM implementationQM methodsHydrogen bondsQM/MMQuantum effectsBonding structureNuclear-electronicBiological systemsMM methodComplex chemicalSimulating complex chemicalSolvationAccurate descriptionChemical