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@proceedings{1579102,
author = {Schindler, Ondřej and Raček, Tomáš and Svobodová Vařeková, Radka and Koča, Jaroslav},
booktitle = {ELIXIR CZ Annual Conference 2019},
keywords = {Partial atomic charges; proteins},
language = {eng},
isbn = {978-80-86241-61-6},
title = {Partial atomic charges for proteins},
year = {2019}
}
TY - CONF
ID - 1579102
AU - Schindler, Ondřej - Raček, Tomáš - Svobodová Vařeková, Radka - Koča, Jaroslav
PY - 2019
TI - Partial atomic charges for proteins
SN - 9788086241616
KW - Partial atomic charges
KW - proteins
N2 - 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.
ER -
SCHINDLER, Ondřej, Tomáš RAČEK, Radka SVOBODOVÁ VAŘEKOVÁ a Jaroslav KOČA. Partial atomic charges for proteins. In \textit{ELIXIR CZ Annual Conference 2019}. 2019. ISBN~978-80-86241-61-6.
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