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Energetic and Kinetic Origins of CALB Interfacial Activation Revealed by PaCS-MD/MSM
[Image: see text] The conformational dynamics of Candida antarctica lipase B (CALB) was investigated by molecular dynamics (MD) simulation, parallel cascade selection MD (PaCS-MD), and the Markov state model (MSM) and mainly focused on the lid-opening motion closely related to substrate binding. All...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10476181/ https://www.ncbi.nlm.nih.gov/pubmed/37562019 http://dx.doi.org/10.1021/acs.jpcb.3c02041 |