Solving Molecular Distance Geometry Problems Using a Continuous Optimization Approach

Rodrigo S. Lima () and J. M. Martínez ()
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Rodrigo S. Lima: Federal University of Itajubá, Department of Mathematics and Computation, ICE-UNIFEI
J. M. Martínez: University of Campinas, Department of Applied Mathematics, IMECC-UNICAMP

Chapter Chapter 12 in Distance Geometry, 2013, pp 213-224 from Springer

Abstract: 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.

Keywords: Molecular distances; Nonlinear programming; Numerical experiments (search for similar items in EconPapers)
Date: 2013
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-1-4614-5128-0_12

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DOI: 10.1007/978-1-4614-5128-0_12

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