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J Phys Chem B. 2017 Apr 20;121(15):3864-3870. doi: 10.1021/acs.jpcb.7b00272. Epub 2017 Mar 2.

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

Author information

1
Department of Chemistry, Yale University , New Haven, Connecticut 06520-8107, United States.

Abstract

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 1.21 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 offsetting 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.

PMID:
28224794
PMCID:
PMC5813481
DOI:
10.1021/acs.jpcb.7b00272
[Indexed for MEDLINE]
Free PMC Article

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