Conformational Analysis of Psilocybin: A Computational Approach
Poonam Bhadoria, Manish Kumar Tripathi, Ramanathan Venkatnarayan
Conformational space of the psychedelic molecule psilocybin was explored. A global minimum was identified and among the several local minima, of the conformers matched with the earlier reported literature. The difference in energy between these two conformers is 9.275 kcal/mol and the rotational barrier is 17.620 kcal/mol. Further properties of these conformers were investigated using FMO, AIM,...