The present disclosure provides systems and methods configured to perform a series of steps. The steps can include first receiving molecular data comprising a three-dimensional representation of a molecular structure. The molecular structure can include at least two molecules. The instructions can then provide for determining at least two different conformations of the molecular structure based on the molecular data. The instructions can then provide for receiving parameters defining a plurality of variables associated with each of the at least two molecules. The instructions can then provide for determining a trajectory of the molecular structure between the at least two different conformations based on at least the parameters. The instructions can then provide for displaying an animation of the trajectory of the molecular structure between the at least two different conformations.
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