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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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| Publicado no: | J Cheminform |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer International Publishing
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8243439/ https://ncbi.nlm.nih.gov/pubmed/34193251 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-021-00528-w |
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