A grid-enabled algorithm yields figure-eight molecular knot

The recently proposed general molecular knotting algorithm and its associated package, MolKnot, introduce programming into certain sections of stereochemistry. This work reports the G-MolKnot procedure that was deployed over the grid infrastructure; it applies a divide-and-conquer approach to the problem by splitting the initial search space into multiple independent processes and, combining the results at the end, yields significant improvements with regards to the overall efficiency. The algorithm successfully detected the smallest ever reported alkane configured to an open-knotted shape with four crossings.