Molecular modeling evaluation of non-steroidal aromatase inhibitors

Accuracy can always be improved with greater computational cost. Significant errors can present themselves in ab initio models comprising many electrons, due to the computational cost of full relativistic-inclusive methods. This complicates the study of molecules interacting with high atomic mass unit atoms, such as transitional metals and their catalytic properties. Present algorithms in computational chemistry can routinely calculate the properties of molecules that contain up to about 40 electrons with sufficient accuracy. Errors for energies can be less than a few kJ/mol. For geometries, bond lengths can be predicted within a few picometres and bond angles within degrees. The treatment of larger molecules that contain a few dozen electrons is computationally tractable by approximate methods such as density functional theory (DFT).

Molecular modeling evaluation of non-steroidal aromatase inhibitors

molecular modeling evaluation of non-steroidal aromatase inhibitors

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molecular modeling evaluation of non-steroidal aromatase inhibitorsmolecular modeling evaluation of non-steroidal aromatase inhibitorsmolecular modeling evaluation of non-steroidal aromatase inhibitorsmolecular modeling evaluation of non-steroidal aromatase inhibitorsmolecular modeling evaluation of non-steroidal aromatase inhibitors

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