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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...
Autores principales: | , , , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2021
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Materias: | |
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 |