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Related Experiment Videos

Multipole electrostatic potential derived atomic charges in NDDO-methods with spd-basis sets.

Anselm H C Horn1, Timothy Clark

  • 1Computer Chemie Centrum, Friedrich-Alexander-Universität Erlangen-Nürnberg, Erlangen, Germany.

Journal of Molecular Modeling
|August 23, 2006
PubMed
Summary
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This study scales semiempirical molecular electrostatic potential (MEP) calculations to achieve near ab initio quality atomic charges. The optimized AM1* method with multipole expansion shows high accuracy for drug molecules.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Modeling

Background:

  • The molecular electrostatic potential (MEP) is crucial for understanding molecular interactions.
  • Semiempirical methods offer computational efficiency but often lack accuracy.
  • Previous methods for MEP calculation within the NDDO framework have limitations.

Purpose of the Study:

  • To develop a method for obtaining atomic charges of near ab initio quality using a scaled semiempirical MEP approach.
  • To evaluate the accuracy of the multipole expansion method within the NDDO framework.
  • To assess the performance of the scaled AM1* method for drug molecules.

Main Methods:

  • Utilized a multipole approach for MEP calculation within the semiempirical neglect of diatomic differential overlap (NDDO) framework.

Related Experiment Videos

  • Employed a parameterization set of 797 compounds including AM1* and standard AM1 elements.
  • Performed single-point calculations using B3LYP, HF, and MP2 levels with specified basis sets for comparison.
  • Applied regression analysis to correlate semiempirical and ab initio MEP data.
  • Computed atomic charges using the RESP procedure for drug molecules.

    • Main Results:

    • Regression analysis yielded correlation coefficients of at least 0.99 for all 12 combinations of semiempirical and ab initio MEP data.
    • Scaling semiempirical MEP (analytical and multipole-derived) resulted in mean unsigned errors below 2.6 and 1.9 kcal mol(-1), respectively.
    • Atomic charges for 22 drug molecules showed good correlation coefficients (0.83-0.85) when computed using scaled AM1* multipole MEP.

    Conclusions:

    • The scaled semiempirical multipole MEP approach provides atomic charges of high quality, approaching ab initio accuracy.
    • This method offers a computationally efficient alternative for accurate charge calculations in large molecular systems.
    • The AM1* parameterization demonstrates significant potential for applications in drug discovery and molecular design.