Combined molecular dynamics and coordinate driving method for automatically searching complicated reaction pathways
Guoao Li, Zhenxing Li, Liuzhou Gao, Shengda Chen, Guoqiang Wang, Shuhua Li
Abstract
)-H borylation reaction, and the SET-triggered deaminative radical cross-coupling reaction. Comprehensive reaction networks are obtained for all three reactions with reasonable computational costs. Detailed mechanisms for these reactions can account for the reported experimental facts.
Topics & Concepts
Reaction coordinateMolecular dynamicsDynamics (music)Computer scienceBiological systemCoordinate systemChemistryComputational chemistryArtificial intelligencePhysicsBiologyAcousticsProtein Structure and DynamicsGene Regulatory Network AnalysisMass Spectrometry Techniques and Applications