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Abstrakty
Molecular dynamics simulations based on empirical force fields are commonly used in studies of large and complex biological systems. A new set of force field parameters complementing the CHARMM27 all atom empirical force field for nucleic acid was developed for 2-aminopurine and purine, two nucleobase analogues extensively used to probe the nucleic acids structure and dynamics.
Słowa kluczowe
Rocznik
Tom
Strony
127--135
Opis fizyczny
Bibliogr. 8 poz., rys.
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autor
autor
autor
- Institute of Bioorganic Chemistry, Polish Academy of Sciences, Noskowskiego 12/14, 61-704 Poznań, Poland, asias@ibch.poznan.pl
Bibliografia
- [1] I. Mayer, Simple Theorems, Proofs, and Derivations in Quantum Chemistry, Kluwer Academic 2003.
- [2] W. Cencek, The Role of Efficient Programming in Theoretical Chemistry and Physics Problems, in: Computational Methods in Science and Technology, (edited by J. Rychlewski, J. Węglarz, K. W. Wojciechowski) Scientific Publishers OWN, Poznań, Vol. 1, 1996, p. 7-18.
- [3] J. Komasa, J. Rychlewski, Parallel Computing 26, 999 (2000).
- [4] W. Cencek, J. Komasa, and J. Rychlewski, High-performance Computing in Molecular Sciences in: Handbook on Parallel and Distributed Processing, eds. J. Błażewicz, K. Ecker, B. Plateau, D. Trystram, Springer 2000, p. 505.
- [5] http://www.mcs.anl.gov/.
- [6] http://www-unix.mcs.anl.gov/mpi/mpich/.
- [7] http://www-unix.mcs.anl.gov/mpi/.
- [8] P. S. Pacheco, W. C. Ming, MPI Users’ Guide in Fortran, http: //www.phyast.pitt.edu/beowulf/Tutorial.html.
- [9] W. Cencek, High-performance Computing on Heterogeneous Systems, in: Computational Methods in Science and Technology (edited by J. Rychlewski, J. Węglarz, K. W. Wojciechowski) Scientific Publishers OWN, Poznań, Vol. 5, 1999, p. 7-19.
- [10] http://developer.intel.com/technology/hyperthread/.
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BUJ8-0024-0099