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Predicting the Conformational Variability of Abl Tyrosine Kinase using Molecular Dynamics Simulations and Markov State Models
Understanding protein conformational variability remains a challenge in drug discovery. The issue arises in protein kinases, whose multiple conformational states can affect the binding of small-molecule inhibitors. To overcome this challenge, we propose a comprehensive computational framework based...
Shranjeno v:
| izdano v: | J Chem Theory Comput |
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| Main Authors: | , , , , , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2018
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6317529/ https://ncbi.nlm.nih.gov/pubmed/29474075 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b01170 |
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