Molecular mechanics with fluctuating atomic charges – a new force field with a semi-empirical charge calculation

@article{Mllhoff2001MolecularMW,
  title={Molecular mechanics with fluctuating atomic charges – a new force field with a semi-empirical charge calculation},
  author={M. M{\"o}llhoff and U. Sternberg},
  journal={Molecular modeling annual},
  year={2001},
  volume={7},
  pages={90-102}
}
  • M. Möllhoff, U. Sternberg
  • Published 2001
  • Chemistry
  • Molecular modeling annual
  • Abstract. A new force field has been designed to implement the calculation of Coulomb interactions with fluctuating atomic charges. The charges are calculated by use of a semi-empirical quantum chemical method – bond polarization theory (BPT). The BPT method establishes a direct proportionality between molecular properties, for instance atomic charges or chemical shifts, and bond polarization energies. These energies are calculated from bond orbitals that are constructed for every bond of the… CONTINUE READING
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    References

    SHOWING 1-4 OF 4 REFERENCES
    All-atom empirical potential for molecular modeling and dynamics studies of proteins.
    • 10,366
    • PDF
    Principles of Nucleic Acid Structure
    • 4,234
    The Nature Of The Chemical Bond
    • 13,105