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Ligand unbinding mechanisms and kinetics for T4 lysozyme mutants from τRAMD simulations
The protein-ligand residence time, τ, influences molecular function in biological networks and has been recognized as an important determinant of drug efficacy. To predict τ, computational methods must overcome the problem that τ often exceeds the timescales accessible to conventional molecular dyna...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Elsevier
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8244441/ https://www.ncbi.nlm.nih.gov/pubmed/34235490 http://dx.doi.org/10.1016/j.crstbi.2021.04.001 |