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MOLKERN: A library of software components for molecular modeling programs

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Abstract

The library of software components MOLKERN is designed to construct efficient programs (with linear computational complexity) for modeling, optimization, and analysis of spatial structures of proteins, cofactors, ligands, and their complexes and computation of their physical properties. The interactions between atoms and molecules are taken into account within the force field method. The library is realized in C++ using static polymorphism technology. The library utilizes STL and BOOST libraries and contains a number of software components for parallel computation using the MPI technology. The library can be used under Windows and Linux.

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Authors and Affiliations

  1. Institute of Cytology and Genetics, Siberian Branch, Russian Academy of Sciences, pr. akademika Lavrent’eva 10, Novosibirsk, 630090, Russia

    E. S. Fomin

  2. Novosibirsk State University, ul. Pirogova 2, Novosibirsk, 630090, Russia

    N. A. Alemasov & A. S. Chirtsov

  3. Moscow Institute of Physics and Technology, ul. Gagarina 16, Zhukovsky, Moscow Region, 140180, Russia

    A. E. Fomin

Authors
  1. E. S. Fomin
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  2. N. A. Alemasov
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  3. A. S. Chirtsov
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  4. A. E. Fomin
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Fomin, E.S., Alemasov, N.A., Chirtsov, A.S. et al. MOLKERN: A library of software components for molecular modeling programs. BIOPHYSICS 51 (Suppl 1), 110–112 (2006). https://doi.org/10.1134/S0006350906070219

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  • DOI: https://doi.org/10.1134/S0006350906070219

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