Solving Molecular Distance Geometry Problems with Uncertain Data

Rodrigo Lima, Carlile Lavor, José M. Martínez


The Molecular Distance Geometry Problem consists in finding the positions in three dimensional space of atoms of a molecule, given some inter-atomic distances. We formulate this problem as a nonlinear optimization problem and solve some instances using a continuous optimization routine. To carry out the experiments, we assume initially that the distances have precise values and then add errors in order to simulate the real data provided by Nuclear Magnetic Resonance Data.

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