Molecular Dynamics Simulations of Histone Glycation Mimics in Nucleosomes

Yazan Dalilah performed atomistic molecular dynamics simulations to evaluate amino acid substitutions as mimics for histone glycation adducts. The dataset likely contains simulation results comparing wild-type systems, advanced glycation end products (AGEs), and substitution-based mimics at three specific histone sites. The data was last updated on 2026-05-18.

Use Cases

• Validate mutation-based models of glycation based on the described comparison of CML and MG-H1 mimics.
• Analyze local structural changes in nucleosomes based on features like protein contact, flexibility, and solvent exposure mentioned in the description.
• Investigate asymmetric DNA entry/exit breathing dynamics based on the replicate-dependent propensity described for the H3R42Y mutation.

Strengths

• Simulations focus on three specific histone sites (H2BK43, H4K31, H3R42) with defined glycation adducts.
• Includes microsecond-scale simulations, which can reveal detailed dynamic behaviors.
• The dataset is openly available under a CC-BY-4.0 license.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The primary data format is DOCX, which may require conversion for computational analysis.

Provenance

Source

figshare

Collection Method

Atomistic molecular dynamics simulations performed by the author.

Freshness

Last updated 2026-05-18 04:11:19; freshness should be verified.