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Distance Geometry for Realistic Molecular Conformations

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Distance Geometry

Abstract

In order to better understand the many different distance geometry numerical algorithms, it is necessary to relate them to real-world problems in computational chemistry. Here we consider small molecule applications, determination of protein conformation from nuclear magnetic resonance experiments (NMR), protein homology modeling, and more abstract applications to conformational classification and protein sequence comparison. Underlying methods involve conformations in more than three dimensions, low resolution treatments of large problems, and special abstract algebras for dealing with geometry.

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  1. University of Michigan, Ann Arbor, MI, 48109, USA

    Gordon M. Crippen

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  1. IRISA, University of Rennes 1, avenue du General Leclerc, Rennes, 35042, France

    Antonio Mucherino

  2. , Dept of Applied Maths (IMECC-UNICAMP), State University of Campinas, Campinas, 13081, Brazil

    Carlile Lavor

  3. , LIX, Ecole Polytechnique, Palaiseau, 91128, France

    Leo Liberti

  4. Instituto Alberto Luiz Coimbra de, Pos-Graduacao e Pesquisa de, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Rio de Janeiro, Brazil

    Nelson Maculan

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Crippen, G.M. (2013). Distance Geometry for Realistic Molecular Conformations. 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_15

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