Article

Short-Timescale Molecular Dynamics Assessment of Structural Stability in the EGFR–Erlotinib Complex Using the OPLS-AA Force Field

2026-05-06

Abstract excerpt

<title>Abstract</title> <p>Epidermal growth factor receptor (EGFR) overexpression and somatic kinase domain mutations are among the most actionable oncogenic drivers in non-small cell lung carcinoma. Erlotinib, a first-generation reversible EGFR inhibitor, competes with ATP at the kinase binding cleft and serves as a standard reference compound in computational studies of EGFR-directed therapy. Despite extensive...

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Literature Corpus work: c60e4cc4-8f80-59fd-9ec4-0b598c00116e
DOI: 10.21203/rs.3.rs-9584040/v1

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