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

Journal of Molecular Liquids - Tập 352 - Trang 118672 - 2022
T. Pooventhiran1, Bhavya S. Gangadharappa2, Ola A. Abu Ali3, Renjith Thomas1, Dalia I. Saleh3
1Department of Chemistry, St Berchmans College (Autonomous), Mahatma Gandhi University, Changanassery, Kerala, India
2Department of Biotechnology, MS Ramaiah Institute of Technology, Bangalore (Affiliated to VTU) 560054, Karnataka, India
3Department of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia

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Journal of Molecular Liquids

Tập 352

118672

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