A Theoretical Databank of Transferable Aspherical Atoms and Its Application to Electrostatic Interaction Energy Calculations of Macromolecules.

@article{Dominiak2007ATD,
  title={A Theoretical Databank of Transferable Aspherical Atoms and Its Application to Electrostatic Interaction Energy Calculations of Macromolecules.},
  author={P. Dominiak and A. Volkov and X. Li and M. Messerschmidt and P. Coppens},
  journal={Journal of chemical theory and computation},
  year={2007},
  volume={3 1},
  pages={
          232-47
        }
}
  • P. Dominiak, A. Volkov, +2 authors P. Coppens
  • Published 2007
  • Chemistry, Medicine
  • Journal of chemical theory and computation
  • A comprehensive version of the theoretical databank of transferable aspherical pseudoatoms is described, and its first application to protein-ligand interaction energies is discussed. The databank contains all atom types present in natural amino acid residues and other biologically relevant molecules. Each atom type results from averaging over a family of chemically unique pseudoatoms, taking into account both first and second neighbors. The spawning procedure is used to ensure that close… CONTINUE READING
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