Rapid and accurate assessment of GPCR–ligand interactions Using the fragment molecular orbital‐based density‐functional tight‐binding method

The reliable and precise evaluation of receptor–ligand interactions and pair‐interaction energy is an essential element of rational drug design. While quantum mechanical (QM) methods have been a promising means by which to achieve this, traditional QM is not applicable for large biological systems d...

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Detalles Bibliográficos
Autores principales: Morao, Inaki, Fedorov, Dmitri G., Robinson, Roger, Southey, Michelle, Townsend‐Nicholson, Andrea, Bodkin, Mike J., Heifetz, Alexander
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2017
Materias:
Rapid Communication
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5600120/
https://www.ncbi.nlm.nih.gov/pubmed/28675443
http://dx.doi.org/10.1002/jcc.24850

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