Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach

A key factor in computational drug design is the consistency and reliability with which intermolecular interactions between a wide variety of molecules can be described. Here we present a procedure to efficiently, reliably and automatically assign partial atomic charges to atoms based on known distr...

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Detalles Bibliográficos
Autores principales: Engler, Martin S., Caron, Bertrand, Veen, Lourens, Geerke, Daan P., Mark, Alan E., Klau, Gunnar W.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2019
Materias:
Research
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6364451/
https://www.ncbi.nlm.nih.gov/pubmed/30839948
http://dx.doi.org/10.1186/s13015-019-0138-7

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6364451/
https://www.ncbi.nlm.nih.gov/pubmed/30839948
http://dx.doi.org/10.1186/s13015-019-0138-7

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