Molecular insights into inclusion complexes of mansonone E and H enantiomers with various β-cyclodextrins

• Main Authors: Panupong Mahalapbutr, Bodee Nutho, Peter Wolschann, Warinthorn Chavasiri, Nawee Kungwan, Thanyada Rungrotmongkol
• Format: Journal
• Published: 2018
• Subjects: Chemistry; Computer Science; Materials Science
• Online Access: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85034089876&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/58478
• Institution: Chiang Mai University

© 2017 Elsevier Inc. The structural dynamics and stability of inclusion complexes of mansonone E (ME) and H (MH) including their stereoisomers with various βCDs (methylated- and hydroxypropylated-βCDs) were investigated by classical molecular dynamics (MD) simulations and binding free energy calcula...