Abstract
AbstractThe distance geometry approach to conformational calculation has been shown to be very effective at producing large molecular structures satisfying many given, long‐range constraints on the interatomic distances. I now present a significant extension of the method that handles strictly geometric constraints as well as before while also locating conformers of very low energy. The main feature of the algorithm is a projection of the molecule from a low energy conformation in a high dimensional space to three dimensions in such a way as to perturb the energy as little as possible. Tests of the method on very small systems with simple energy functions completely explored by independent means show that the global minimum of energy is sometimes attained. In every case the final energy is very low, and geometric constraints are completely satisfied.
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