Polymorphism in drug molecules is an important property, since it can govern the solubility, release profile and thus the overall efficacy of the formulation. Polymorphism in drugs occurs mainly because of differential packing the in a particular crystal form, which can be controlled by choice of the solvent. In this project we are trying to investigate the effects of solvent choice on the formation of the polymorph using molecular dynamics.
1. Conformational Dynamics: The difference in packing-hence formation of different polymorphs is mainly because of two variables. Shape of the molecule: the conformation. It is one of the area for scientific exploration responsible for investigation of polymorphism. The low energy difference in conformers of the molecule makes this approach a little tricky.
2. Aggregation analysis: The same or different conformations can aggregate in different ways to yield different packing and hence different polymorph. The hypothesis is different aggregation pattern can occur with different choice of solvents, causing change in overall packing and hence the crystal structure.