The molecular distance geometry problem consists in finding the positions in of atoms of a molecule, given some inter-atomic distances. In this work we formulate this problem as a nonlinear optimization problem and solve some instances using a continuous optimization routine. For each proposed experiment, we compare the numerical solution obtained with the true structure. This comparison is performed by solving a Procrustes problem.
CITATION STYLE
Lima, R. S., & Martínez, J. M. (2013). Solving molecular distance geometry problems using a continuous optimization approach. In Distance Geometry: Theory, Methods, and Applications (Vol. 9781461451280, pp. 213–224). Springer New York. https://doi.org/10.1007/978-1-4614-5128-0_12
Mendeley helps you to discover research relevant for your work.