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Simulating Protein Mediated Hydrolysis of ATP and Other Nucleoside Triphosphates by Combining QM/MM Molecular Dynamics with Advances in Metadynamics

[Image: see text] The protein mediated hydrolysis of nucleoside triphosphates such as ATP or GTP is one of the most important and challenging biochemical reactions in nature. The chemical environment (water structure, catalytic metal, and amino acid residues) adjacent to the hydrolysis site contains...

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Detalles Bibliográficos
Autores principales:	Sun, Rui, Sode, Olaseni, Dama, James F., Voth, Gregory A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2017
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5425946/ https://www.ncbi.nlm.nih.gov/pubmed/28345907 http://dx.doi.org/10.1021/acs.jctc.7b00077

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