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Optimized SQE atomic charges for peptides accessible via a web application

BACKGROUND: 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...

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Detalles Bibliográficos
Autores principales:	Schindler, Ondřej, Raček, Tomáš, Maršavelski, Aleksandra, Koča, Jaroslav, Berka, Karel, Svobodová, Radka
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer International Publishing 2021
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8243439/ https://www.ncbi.nlm.nih.gov/pubmed/34193251 http://dx.doi.org/10.1186/s13321-021-00528-w

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