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Charge sensitivity analysis in force-field-atom resolution

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Abstract

Charge sensitivity analysis (CSA) was extended to AMBER force-field resolution. The effective electronegativity and hardness data were found using evolutionary algorithms. Four model hardness matrices based on the classical electrostatic, Mataga–Nishimoto, Ohno, and Louwen–Vogt interpolation formulae were considered. Mulliken population analysis and electrostatically derived charges (CHELPG) were taken into account. It was demonstrated that the Ohno interpolation formula gives the best fit to Mulliken charges. For all molecules from the training set and all model hardness matrices, Mulliken charges were reproduced more accurately than CHELPG charges, indicating their good transferability from system to system. The effective electronegativities and hardnesses obtained were further verified by applying CSA to molecules from a validation set that was different from the training set. The correlation between CSA and Mulliken charges was of the same quality as that obtained for the training set.

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Acknowledgments

This work was partly supported by the Ministry of Sciences and Higher Education (project no. 1206/ GDR/2007/03). Calculations were carried out with equipment purchased thanks to the financial support of the European Regional Development Fund in the framework of the Polish Innovation Economy Operational Program (contract no. POIG.02.01.00-12-023/08).

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  1. K. Gumiński Department of Theoretical Chemistry, Faculty of Chemistry, Jagiellonian University, Krakow, Poland

    Anna Stachowicz, Anna Styrcz & Jacek Korchowiec

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  1. Anna Stachowicz
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  2. Anna Styrcz
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  3. Jacek Korchowiec
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Correspondence to Jacek Korchowiec.

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Stachowicz, A., Styrcz, A. & Korchowiec, J. Charge sensitivity analysis in force-field-atom resolution. J Mol Model 17, 2217–2226 (2011). https://doi.org/10.1007/s00894-011-1006-7

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