Solvation Energy Calculation Based on Electronegativity Equalization Method's (EEM) Charges, Internal Coordinate Mechanics's (ICM) Charges and Charges Based on Partition Coefficients
| Autoři | |
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| Rok publikování | 2009 |
| Druh | Konferenční abstrakty |
| Fakulta / Pracoviště MU | |
| Citace | |
| Popis | Although there is no absolutely precise method for charge determination, QM methods are considered to be sufficiently accurate, but they are also quite timedemanding and therefore some alternative approaches appeared. One of the alternatives, Electronegativity Equalization Method, was developed as a semi-empirical approach based on DFT. Due to its semi-empirical character it is necessary to parameterize it before the first usage, but once parameterized, EEM can be used for fast charge calculation. Internal Coordinate Mechanics approach provides a general modeling and structure prediction framework. ICM allows using MMFF force field including atomic charge assignments in combination with a fast procedure for accurate electrostatic calculation using the boundary element solution of the Poisson equation. Based on the charges determined using EEM and ICM methods, solvation energies were determined and compared with solvation energies calculated from experimentally measured octanol-water partition coefficients. |
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