Molecular mechanics studies of a-and B-Azabicyclane opiates using the amber forcefield

• Main Author: Gacho, Eduardo H.
• Format: text
• Language: English
• Published: Animo Repository 1997
• Subjects: Molecular structure; Force and energy; Mechanics; Alkaloids > Spectra; Chemistry
• Online Access: https://animorepository.dlsu.edu.ph/etd_masteral/1732; https://animorepository.dlsu.edu.ph/cgi/viewcontent.cgi?article=8570&context=etd_masteral
• Institution: De La Salle University

Empirical forcefield calculations are performed on the diasteriomeric a- amd B- azabicyclanes (3-methyl-9-methoxy-9-phenyl-3-azabicyclo[3.3.3] nonames), which are prototypical phenyl-axial and phenyl-equatorial opiates. After energy minimization, optimized structures of both compounds and protonated...