Excited-State Dynamics of DNA GC Tetramers from Computational Simulations

A 1.9 MB dataset from figshare, last updated on 2026-05-07, containing results from nonadiabatic surface-hopping dynamics simulations. The research by Juliana G. de Abrantes investigates charge and proton transfer in stacked guanine-cytosine DNA tetramers following photoexcitation. The simulations reveal a complex network of decay pathways that explain DNA's resistance to UV damage.

Use Cases

• Modeling UV-induced DNA damage pathways based on the described charge-transfer states.
• Benchmarking computational chemistry methods for excited-state dynamics using the described TD-CAM-B3LYP level simulations.
• Studying the interplay of competing decay pathways in DNA photostability as highlighted in the description.

Strengths

• Dataset size is precisely known at 1.9 MB.
• License is clearly defined as CC-BY-NC-4.0.
• Author and last update timestamp (2026-05-07) are provided.

Limitations

• Row count and column definitions are unknown, limiting suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Data is from gas-phase simulations, which may not directly model the cellular environment.

Provenance

Source

figshare

Collection Method

Generated via nonadiabatic surface-hopping dynamics simulations at the TD-CAM-B3LYP level.

Freshness

Last updated 2026-05-07 23:29:35