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@article{1779818,
author = {Schindler, Ondřej and Raček, Tomáš and Maršavelski, Aleksandra and Koča, Jaroslav and Berka, Karel and Svobodová, Radka},
article_number = {1},
doi = {http://dx.doi.org/10.1186/s13321-021-00528-w},
keywords = {Partial atomic charges; Parameterization; Empirical methods; Web service},
language = {eng},
issn = {1758-2946},
journal = {Journal of Cheminformatics},
title = {Optimized SQE atomic charges for peptides accessible via a web application},
url = {https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00528-w},
volume = {13},
year = {2021}
}
TY - JOUR
ID - 1779818
AU - Schindler, Ondřej - Raček, Tomáš - Maršavelski, Aleksandra - Koča, Jaroslav - Berka, Karel - Svobodová, Radka
PY - 2021
TI - Optimized SQE atomic charges for peptides accessible via a web application
JF - Journal of Cheminformatics
VL - 13
IS - 1
SP - 45
EP - 45
PB - Chemistry Central Ltd. in association with BioMed Central
SN - 17582946
KW - Partial atomic charges
KW - Parameterization
KW - Empirical methods
KW - Web service
UR - https://jcheminf.biomedcentral.com/articles/10.1186/s13321-021-00528-w
N2 - Partial atomic charges find many applications in computational chemistry, chemoinformatics, bioinformatics, and nanoscience. Currently, frequently used methods for charge calculation are the Electronegativity Equalization Method (EEM), Charge Equilibration method (QEq), and Extended QEq (EQeq). They all are fast, even for large molecules, but require empirical parameters. However, even these advanced methods have limitations—e.g., their application for peptides, proteins, and other macromolecules is problematic. An empirical charge calculation method that is promising for peptides and other macromolecular systems is the Split-charge Equilibration method (SQE) and its extension SQE+q0. Unfortunately, only one parameter set is available for these methods, and their implementation is not easily accessible.
ER -
SCHINDLER, Ondřej, Tomáš RAČEK, Aleksandra MARŠAVELSKI, Jaroslav KOČA, Karel BERKA a Radka SVOBODOVÁ. Optimized SQE atomic charges for peptides accessible via a web application. \textit{Journal of Cheminformatics}. Chemistry Central Ltd. in association with BioMed Central, 2021, roč.~13, č.~1, s.~45-55. ISSN~1758-2946. Dostupné z: https://dx.doi.org/10.1186/s13321-021-00528-w.
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