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Study of the structural features and solvent effects using ab initio molecular dynamics and energy decomposition analysis of atogepant in water and ammonia

T. Pooventhiran, Bhavya Gangadharappa, Ola A. Abu Ali, Renjith Thomas, Dalia I. Saleh

2022Journal of Molecular Liquids23 citationsDOI

Topics & Concepts

Ab initioDecompositionMolecular dynamicsComputational chemistryAmmoniaChemistrySolventAb initio quantum chemistry methodsChemical physicsMaterials scienceMoleculeOrganic chemistryPhotochemistry and Electron Transfer StudiesSynthesis and Properties of Aromatic CompoundsMolecular Junctions and Nanostructures
Study of the structural features and solvent effects using ab initio molecular dynamics and energy decomposition analysis of atogepant in water and ammonia | Litcius