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 } }
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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