Evaluation of ab Initio Charge Determination Methods for Use in Continuum Solvation Calculations
| Autor: | and David F. Green, Bruce Tidor |
|---|---|
| Rok vydání: | 2003 |
| Předmět: |
education.field_of_study
Chemistry Implicit solvation Population Continuum (design consultancy) Solvation Ab initio Charge (physics) Context (language use) Surfaces Coatings and Films Physics::Atomic and Molecular Clusters Materials Chemistry Physical and Theoretical Chemistry Atomic physics education Quantum |
| Zdroj: | The Journal of Physical Chemistry B. 107:10261-10273 |
| ISSN: | 1520-5207 1520-6106 |
| DOI: | 10.1021/jp0350971 |
| Popis: | Application of continuum electrostatic calculations to molecular modeling requires an accurate description of molecular charge distributions, typically as partial atomic charges. While for some systems, such as biological macromolecules, sets of charges have been parametrized on the basis of experimental data, for many other cases, ab initio methods of charge determination may be preferred. Presented here is a comprehensive evaluation of the performance of numerous methods for the ab initio determination of partial atomic charges in continuum electrostatic calculations. Charges were computed using several methods based both on fitting electrostatic potentials and on population analysis, and using various levels of theory ranging from semiempirical quantum mechanical methods through relatively high level ab initio quantum mechanical methods. All charge distributions were evaluated in terms of their ability to reproduce experimental free energies of solvation in the context of a continuum solvation model. T... |
| Databáze: | OpenAIRE |
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