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Multiple Ligand Unbinding Pathways and Ligand-Induced Destabilization Revealed by WExplore
We report simulations of full ligand exit pathways for the trypsin-benzamidine system, generated using the sampling technique WExplore. WExplore is able to observe millisecond-scale unbinding events using many nanosecond-scale trajectories that are run without introducing biasing forces. The algorit...
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| Publicat a: | Biophys J |
|---|---|
| Autors principals: | , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
The Biophysical Society
2017
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5340210/ https://ncbi.nlm.nih.gov/pubmed/28256222 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2017.01.006 |
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