The Alexandria library, a quantum-chemical database of molecular properties for force field development

Data quality as well as library size are crucial issues for force field development. In order to predict molecular properties in a large chemical space, the foundation to build force fields on needs to encompass a large variety of chemical compounds. The tabulated molecular physicochemical propertie...

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Detalles Bibliográficos
Autores principales: Ghahremanpour, Mohammad M., van Maaren, Paul J., van der Spoel, David
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2018
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5892371/
https://www.ncbi.nlm.nih.gov/pubmed/29633987
http://dx.doi.org/10.1038/sdata.2018.62

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5892371/
https://www.ncbi.nlm.nih.gov/pubmed/29633987
http://dx.doi.org/10.1038/sdata.2018.62

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