1.14*CM1A-LBCC: Localized Bond Charge Corrected CM1A Charges for Condensed-Phase Simulations

By Leela S. Dodda, Jonah Z. Vilseck, Julian Tirado-Rives, W. L. Jorgensen. Journal of Physical Chemistry B, 2017

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The quality of the 1.14*CM1A and 1.20*CM5 charge models was evaluated for calculations of free energies of hydration. For a set of 426 neutral molecules, 1.14*CM1A and 1.20*CM5 yield MADs of 1.26 and 1.20 kcal/mol, respectively. The 1.14*CM1A charges, which can be readily obtained for large systems, exhibit large deviations only for a subset of functional groups. The results for these cases were systematically improved using Localized Bond Charge Corrections (LBCC) by which off-setting adjustments are made to the partial charges for atoms in specified bond types. Only 19 LBCCs were needed to yield 1.14*CM1A-LBCC charges that reduce the errors for the 426 ΔGhyd values to only 0.61 kcal/mol. The modified charge method was also tested in computation of heats of vaporization and densities for pure organic liquids, yielding average errors of 1.40 kcal/mol and 0.024 g/cm3, similar to those for 1.14*CM1A.

Subfields: Atomic and Molecular Physics, and Optics, Molecular Biology

View Paper: https://www.semanticscholar.org/paper/5dab36fb17a90968951362c1b577caa2d66a7c76

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In Atomic and Molecular Physics, and Optics

  1. Leela S. Dodda
  2. Julian Tirado-Rives
  3. W. L. Jorgensen

In Molecular Biology

  1. Leela S. Dodda
  2. Israel Cabeza de Vaca
  3. W. L. Jorgensen
  4. Julian Tirado-Rives
  5. Zoe Cournia

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