Distance Geometry for Realistic Molecular Conformations

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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