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Article

Binding selectivity studies of PKBα using molecular dynamics simulation and free energy calculations.

Journal of molecular modeling - 1 Nov 2013

Chen Shi-Feng, Cao Yang, Chen Jiong-Jiong, Chen Jian-Zhong

Abstract excerpt

Designing selective protein kinase B (PKB/Akt) inhibitor is an area of intense research to develop potential anticancer drugs. In the present study, the molecular basis governing PKB-selective inhibition has been investigated using molecular dynamics simulation. The binding free energies calculated by MM/PBSA gave a good correlation with the experimental biological activity and a good explanation of the activity...

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PMID: 24085537
DOI: 10.1007/s00894-013-1997-3

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PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026. Manifest publication-graph-cohort-2026-09-07.1.

Source receipt: pubmed, retrieved 7 Sept 2026.

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