Improvement of Performance, Stability and Continuity by Modified Size-Consistent Multipartitioning Quantum Mechanical/Molecular Mechanical Method

For condensed systems, the incorporation of quantum chemical solvent effects into molecular dynamics simulations has been a major concern. To this end, quantum mechanical/molecular mechanical (QM/MM) techniques are popular and powerful options to treat gigantic systems. However, they cannot be direc...

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Detalles Bibliográficos
Autor principal: Watanabe, Hiroshi C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6222491/
https://www.ncbi.nlm.nih.gov/pubmed/30060503
http://dx.doi.org/10.3390/molecules23081882

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6222491/
https://www.ncbi.nlm.nih.gov/pubmed/30060503
http://dx.doi.org/10.3390/molecules23081882

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