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QSAR via multisite λ‐dynamics in the orphaned TSSK1B kinase
Multisite λ‐dynamics (MSλD) is a novel method for the calculation of relative free energies of binding for ligands to their targeted receptors. It can be readily used to examine a large number of molecules with multiple functional groups at multiple sites around a common core. This makes MSλD a powe...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
John Wiley & Sons, Inc.
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10031809/ https://www.ncbi.nlm.nih.gov/pubmed/36906820 http://dx.doi.org/10.1002/pro.4623 |