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Partial atomic charges for proteins

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SCHINDLER Ondřej RAČEK Tomáš SVOBODOVÁ VAŘEKOVÁ Radka KOČA Jaroslav

Rok publikování 2019
Druh Konferenční abstrakty
Fakulta / Pracoviště MU

Středoevropský technologický institut

Citace
Popis The concept of partial atomic charges proved as very useful in many fields of chemistry. In general, partial atomic charges are an approximation of electron densities in orbitals to real numbers related to atoms. However, since using the quantum chemistry method for calculation of partial charges is computationally demanding, a large number of empirical methods have been developed to speed-up the calculation. These empirical methods were successfully calibrated (parameterized) for small molecules. Their usage for proteins is still challenging. In my contribution, I discuss an applicability of selected empirical methods (including a novel approach ACKS2) in combination with several atomic types definition for calculation of charges in proteins.
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