Integrated Molecular Dynamics of TP53 H179 Variants in NSCLC

TP53 gene mutations were present in 50% of lung adenocarcinoma and 81% of lung squamous cell carcinoma cases from The Cancer Genome Atlas. This 2.0 MB document by Ankur Datta, last updated April 2026, details a study using molecular dynamics simulations to analyze structural and functional impacts of specific mutations at the His179 zinc-binding site of the p53 protein.

Use Cases

• Analyze mutation frequency and types at a specific protein residue based on TCGA mutational profiles for LUAD and LUSC.
• Study protein conformational changes and stability based on molecular dynamics simulation trajectories described in the document.
• Evaluate zinc-binding affinity alterations based on computational binding affinity values for different mutant proteins.
• Investigate structural perturbation patterns in specific protein loops (L1 and L2) based on contact map and energy landscape analysis.

Strengths

• Analysis includes data from 616 LUAD and 544 LUSC individuals from TCGA.
• Focuses on a specific, underexplored structural site (His179) within a critical cancer gene.
• Employs a multi-method approach combining mutational profiling, static structural analysis, and molecular dynamics simulations.

Limitations

• The primary data file is a 2.0 MB DOCX document; the underlying simulation or mutational data is not directly provided in a structured format.
• Row count and column-level documentation for any underlying datasets are absent.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

The Cancer Genome Atlas (TCGA) mutational profiles, analyzed by author Ankur Datta.

Collection Method

Mutational profile evaluation combined with combinatorial static structural analysis and atomistic molecular dynamics simulations.

Time Range

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Freshness

Last updated 2026-04-10 05:59:19; freshness should be verified.

Geography

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