Binding selectivity-dependent molecular mechanism of inhibitors towards CDK2 and CDK6 investigated by multiple short molecular dynamics and free energy landscapes
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DOI: 10.1080/14756366.2022.2135511
Abstract: Abstract 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… read more here.
Keywords: cdk2 cdk6; inhibitors towards; cdk6; towards cdk2 ... See more keywords