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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...

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Detalles Bibliográficos
Autores principales:	Liu, Xiaorong, Tsang, Pui Ki, Soellner, Matthew B., Brooks, Charles L.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley & Sons, Inc. 2023
Materias:	Full‐length Papers
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

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