Optimized SQE atomic charges for peptides accessible via a web application

Optimized SQE atomic charges for peptides accessible via a web application

Abstract 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 Exten...

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Bibliographic Details
Main Authors: Ondřej Schindler, Tomáš Raček, Aleksandra Maršavelski, Jaroslav Koča, Karel Berka, Radka Svobodová
Format: Article
Language:English
Published: BMC 2021-06-01
Series:Journal of Cheminformatics
Subjects:
Partial atomic charges
Parameterization
Empirical methods
Web service
Online Access:https://doi.org/10.1186/s13321-021-00528-w

Internet

https://doi.org/10.1186/s13321-021-00528-w

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