Mapping Enzymatic Catalysis Using the Effective Fragment Molecular Orbital Method: Towards all ab initio Biochemistry

We extend the Effective Fragment Molecular Orbital (EFMO) method to the frozen domain approach where only the geometry of an active part is optimized, while the many-body polarization effects are considered for the whole system. The new approach efficiently mapped out the entire reaction path of cho...

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Detalles Bibliográficos
Autores principales: Steinmann, Casper, Fedorov, Dmitri G., Jensen, Jan H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2013
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3625203/
https://www.ncbi.nlm.nih.gov/pubmed/23593259
http://dx.doi.org/10.1371/journal.pone.0060602

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3625203/
https://www.ncbi.nlm.nih.gov/pubmed/23593259
http://dx.doi.org/10.1371/journal.pone.0060602

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