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On the integration of molecular dynamics, data science, and experiments for studying solvent effects on catalysis

Lisa Je, George W. Huber, Reid C. Van Lehn, Ví­ctor M. Zavala

2022Current Opinion in Chemical Engineering16 citationsDOIOpen Access PDF

Topics & Concepts

Leverage (statistics)Molecular dynamicsSolventCatalysisComputer scienceWorkflowBiochemical engineeringChemistryBiological systemNanotechnologyMaterials scienceComputational chemistryMachine learningOrganic chemistryEngineeringBiologyDatabaseMachine Learning in Materials ScienceComputational Drug Discovery MethodsBioinformatics and Genomic Networks
On the integration of molecular dynamics, data science, and experiments for studying solvent effects on catalysis | Litcius