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Parametrization of Combined Quantum Mechanical and Molecular Mechanical Methods: Bond-Tuned Link Atoms †

Combined quantum mechanical and molecular mechanical (QM/MM) methods are the most powerful available methods for high-level treatments of subsystems of very large systems. The treatment of the QM−MM boundary strongly affects the accuracy of QM/MM calculations. For QM/MM calculations having covalent...

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Detalles Bibliográficos
Autores principales: Wu, Xin-Ping, Gagliardi, Laura, Truhlar, Donald G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6100187/
https://www.ncbi.nlm.nih.gov/pubmed/29848948
http://dx.doi.org/10.3390/molecules23061309