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All-atom adaptively biased path optimization of Src kinase conformational inactivation: Switched electrostatic network in the concerted motion of [Formula: see text] C helix and the activation loop
A method to optimize a conformational pathway through a space of well-chosen reduced variables is employed to advance our understanding of protein conformational equilibrium. The adaptively biased path optimization strategy utilizes unrestricted, enhanced sampling in the region of a path in the redu...
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| Publicado en: | J Chem Phys |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
AIP Publishing LLC
2020
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7789855/ https://ncbi.nlm.nih.gov/pubmed/33167630 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/5.0021603 |
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