• Chemistry, Medicine
  • Published in
    Journal of chemical theory…
     2007
  • DOI:10.1021/ct6001994

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={Paulina Maria Dominiak and Anatoliy Volkov and Xue Cong Li and Marc Messerschmidt and Philip Coppens},
  journal={Journal of chemical theory and computation},
  year={2007},
  volume={3 1},
  pages={
          232-47
        }
}
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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