DISCRETE APPROACHES FOR SOLVING MOLECULAR DISTANCE GEOMETRY PROBLEMS USING NMR DATA
نویسندگان
چکیده
منابع مشابه
Discrete Approaches for Solving Molecular Distance Geometry Problems Using Nmr Data
The molecular distance geometry problem (MDGP) is the problem of finding the conformation of a molecule by exploiting known distances between some pairs of its atoms. Estimates of the distances between the atoms can be obtained through experiments of nuclear magnetic resonance (NMR) spectroscopy. The information on the distances, however, is usually limited, because only distances between hydro...
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The molecular distance geometry problem (MDGP) is the problem of finding the conformation of a molecule by exploiting known distances between some pairs of its atoms. Estimates of the distances between the atoms can be obtained through experiments of nuclear magnetic resonance (NMR) spectroscopy. The information on the distances, however, is usually limited, because only distances between hydro...
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In this paper we consider global optimization algorithms based on multiple local searches for the Molecular Distance Geometry Problem (MDGP). Three distinct approaches (Multistart, Monotonic Bain Hopping, Population Basin Hopping) are presented and for each of them a computational analysis is performed. The results are also compared with those of two other approaches in the literature, the DGSO...
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Nuclear magnetic resonance (NMR) structure modeling usually produces a sparse set of inter-atomic distances in protein. In order to calculate the three-dimensional structure of protein, current approaches need to estimate all other “missing” distances to build a full set of distances. However, the estimation step is costly and prone to introducing errors. In this report, we describe a geometric...
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ژورنال
عنوان ژورنال: International Journal of Computational Bioscience
سال: 2010
ISSN: 1918-3909
DOI: 10.2316/j.2010.210-1025