Quantum Mechanical Calculation of Noncovalent Interactions: A Large-Scale Evaluation of PMx, DFT, and SAPT Approaches

[Image: see text] Quantum mechanical (QM) calculations of noncovalent interactions are uniquely useful as tools to test and improve molecular mechanics force fields and to model the forces involved in biomolecular binding and folding. Because the more computationally tractable QM methods necessarily...

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Detalles Bibliográficos
Autores principales: Li, Amanda, Muddana, Hari S., Gilson, Michael K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2014
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3985464/
https://www.ncbi.nlm.nih.gov/pubmed/24803867
http://dx.doi.org/10.1021/ct401111c

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3985464/
https://www.ncbi.nlm.nih.gov/pubmed/24803867
http://dx.doi.org/10.1021/ct401111c

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