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Binding selectivity-dependent molecular mechanism of inhibitors towards CDK2 and CDK6 investigated by multiple short molecular dynamics and free energy landscapes

Understanding selectivity-dependent molecular mechanism of inhibitors towards CDK2 over CDK6 is prominent for improving drug design towards the CDK family. Multiple short molecular dynamics (MD) simulations combined with MM-GBSA approach are adopted to investigate molecular mechanism on binding sele...

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Detalles Bibliográficos
Autores principales:	Wang, Lifei, Lu, Dan, Wang, Yan, Xu, Xiaoyan, Zhong, Peihua, Yang, Zhiyong
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Taylor & Francis 2022
Materias:	Research Paper
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9645286/ https://www.ncbi.nlm.nih.gov/pubmed/36342274 http://dx.doi.org/10.1080/14756366.2022.2135511

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