AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules

BACKGROUND: Partial atomic charges are a well-established concept, useful in understanding and modeling the chemical behavior of molecules, from simple compounds, to large biomolecular complexes with many reactive sites. RESULTS: This paper introduces AtomicChargeCalculator (ACC), a web-based applic...

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Detalles Bibliográficos
Autores principales: Ionescu, Crina-Maria, Sehnal, David, Falginella, Francesco L., Pant, Purbaj, Pravda, Lukáš, Bouchal, Tomáš, Svobodová Vařeková, Radka, Geidl, Stanislav, Koča, Jaroslav
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2015
Materias:
Software
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4613891/
https://www.ncbi.nlm.nih.gov/pubmed/26500704
http://dx.doi.org/10.1186/s13321-015-0099-x

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4613891/
https://www.ncbi.nlm.nih.gov/pubmed/26500704
http://dx.doi.org/10.1186/s13321-015-0099-x

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