Microsecond timescale MD simulations at the transition state of PmHMGR predict remote allosteric residues

Understanding the mechanisms of enzymatic catalysis requires a detailed understanding of the complex interplay of structure and dynamics of large systems that is a challenge for both experimental and computational approaches. More importantly, the computational demands of QM/MM simulations mean that...

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Detalles Bibliográficos
Autores principales: Quinn, Taylor R., Steussy, Calvin N., Haines, Brandon E., Lei, Jinping, Wang, Wei, Sheong, Fu Kit, Stauffacher, Cynthia V., Huang, Xuhui, Norrby, Per-Ola, Helquist, Paul, Wiest, Olaf
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8115266/
https://www.ncbi.nlm.nih.gov/pubmed/34084441
http://dx.doi.org/10.1039/d1sc00102g

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