Abstract
The molecular distance geometry problem consists in finding the positions in \({\mathbb{R}}^{3}\) 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.
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Acknowledgements
The authors are thankful to PRONEX-Optimization (PRONEX - CNPq / FAPERJ E-26 / 171.164/2003 - APQ1), FAPESP (Grant 06/53768-0), and CNPq.
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Lima, R.S., Martínez, J.M. (2013). Solving Molecular Distance Geometry Problems Using a Continuous Optimization Approach. In: Mucherino, A., Lavor, C., Liberti, L., Maculan, N. (eds) Distance Geometry. Springer, New York, NY. https://doi.org/10.1007/978-1-4614-5128-0_12
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DOI: https://doi.org/10.1007/978-1-4614-5128-0_12
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