Molecular model Aplyronine C was tested in two different conformational search methods, advanced conformational search and macrocycle sampling search. In each of these searches the energy of molecular model was calculated using force fields OPLS2005 and MMFFs. These searches and force fields have been compared and contrasted using polar coordinate maps that represent the measurement of the molecular dihedral angles and determine the flexibility and rigidity of the model. Through these comparisons, the side chain of Aplyronine C was determined to have an impact upon the flexibility and rigidity of the molecular ring of the model. In an attempt to better understand how the side chain interacts with the ring, the side chain was removed and an edited version of the molecular model Aplyronine C was tested with the same force fields and search methods. All of this data was then compiled together and the polar coordinate data was compared. Through this analysis, figures of the model have been superimposed to gain a better physical representation of the flexibility within the molecular model.

Testing two conformational search methods of Aplyronine C

249th National Meeting (2015)

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