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Article

Binding selectivity studies of phosphoinositide 3-kinases using free energy calculations.

Journal of chemical information and modeling - 21 Dec 2012

Sabbah Dima A, Vennerstrom Jonathan L, Zhong Haizhen A

Abstract excerpt

Phosphoinositide 3-kinases (PI3Ks) and their phosphatidylinositol 3,4,5-triphosphate (PIP(3)) products regulate a variety of cellular processes. Of these, PI3Kα is an attractive target for anticancer drug design. Mutations in the PI3Kα kinase domain alter the mobility of the activation loop resulting in gain of function. We employed molecular dynamics (MD) simulations-based energetic analysis using molecular...

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Identifiers

PMID: 23157418
DOI: 10.1021/ci3003057

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PIP

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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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