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
    View on PubMed
    harker.chem.buffalo.edu
    97 Citations
    Highly Influencial Citations
    2
    Background Citations
    16
    Methods Citations
    17
    97 Citations
    Citation Type

    Citation Type

    Extension of the transferable aspherical pseudoatom data bank for the comparison of molecular electrostatic potentials in structure-activity studies.
    • 7
    Libraries of Extremely Localized Molecular Orbitals. 2. Comparison with the Pseudoatoms Transferability.
    • 19
    • PDF
    An improved experimental databank of transferable multipolar atom models--ELMAM2. Construction details and applications.
    • 73
    • PDF
    Revised electrostatics from invariom refinement of the 18-residue peptaibol antibiotic trichotoxin A50E
    • 8
    Electrostatic interactions in aminoglycoside-RNA complexes.
    • 19
    Verification of structural and electrostatic properties obtained by the use of different pseudoatom databases.
    • 45
    • PDF
    Frontier Applications of Experimental Charge Density and Electrostatics to Bio-macromolecules
    • 3
    Invariom refinement of a new monoclinic solvate of thiostrepton at 0.64 Å resolution.
    • 9
    • PDF
    Transferable Aspherical Atom Modeling of Electron Density in Highly Symmetric Crystals: A Case Study of Alkali-Metal Nitrates.
    • 4
    Toward an ab initio fragment database for bioisosterism: Dependence of QCT properties on level of theory, conformation, and chemical environment
    • 16

    References

    SHOWING 1-10 OF 47 REFERENCES
    Ab Initio Quality Electrostatic Atomic and Molecular Properties Including Intermolecular Energies from a Transferable Theoretical Pseudoatom Databank
    • 131
    • PDF
    Aspherical-atom scattering factors from molecular wave functions. 1. Transferability and conformation dependence of atomic electron densities of peptides within the multipole formalism.
    • 95
    • PDF
    Interaction energies between glycopeptide antibiotics and substrates in complexes determined by X-ray crystallography: application of a theoretical databank of aspherical atoms and a symmetry-adapted perturbation theory-based set of interatomic potentials.
    • 26
    • PDF
    Dependence of the Intermolecular Electrostatic Interaction Energy on the Level of Theory and the Basis Set.
    • 28
    • PDF
    Asparagine and glutamine: using hydrogen atom contacts in the choice of side-chain amide orientation.
    • 1,077
    • PDF
    Testing aspherical atom refinements on small-molecule data sets
    • 1,115
    • PDF
    The influence of polarization functions on molecular orbital hydrogenation energies
    • 8,661
    The PDZ2 domain of syntenin at ultra-high resolution: bridging the gap between macromolecular and small molecule crystallography.
    • 41
    A comparison between experimental and theoretical aspherical-atom scattering factors for charge-density refinement of large molecules.
    • 53
    • PDF
    The invariom model and its application: refinement of D,L-serine at different temperatures and resolution.
    • 108
    • PDF