Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

In this work, we present a general route to hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Molecular Dynamics for complex systems using a polarizable embedding. We extend the capabilities of our hybrid framework, combining the Gaussian and Tinker/Tinker-HP packages in the context of the AMOEBA...

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Detalles Bibliográficos
Autores principales: Loco, Daniele, Lagardère, Louis, Cisneros, Gérardo A., Scalmani, Giovanni, Frisch, Michael, Lipparini, Filippo, Mennucci, Benedetta, Piquemal, Jean-Philip
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2019
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6677116/
https://www.ncbi.nlm.nih.gov/pubmed/31588288
http://dx.doi.org/10.1039/c9sc01745c

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6677116/
https://www.ncbi.nlm.nih.gov/pubmed/31588288
http://dx.doi.org/10.1039/c9sc01745c

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