Theoretical Insights into Dipeptide Interactions with Ionic Liquid [EMIM][TFSI]

Prather DilipKumar's dataset on figshare contains computational data exploring the energetics and structural modulation of dipeptides through interactions with the ionic liquid [EMIM][TFSI]. The dataset, last updated in May 2026, includes results for a set of neutral and ionic dipeptides and individual amino acids. It provides molecular-level insights into interaction profiles, including electrostatic and dispersion energy contributions.

Use Cases

• Modeling protein functionalization in ionic liquids based on described dipeptide-IL interaction profiles.
• Analyzing the dominant interaction domains (EMIM/TFSI) for different amino acid types as mentioned in the description.
• Studying the influence of electrostatic vs. dispersion energy on peptide stability in ionic liquids.
• Establishing residue-level insights into solvent dynamics for protein activity regulation.

Strengths

• Dataset size is 502.5 KB, indicating a focused and manageable scope for analysis.
• The description provides a clear scientific context for the interaction phenomena studied.
• License is clearly defined as CC-BY-NC-4.0, specifying terms of use.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is tiny (502.5 KB), indicating a very limited scope of data points.

Provenance

Source

Prather DilipKumar via figshare

Collection Method

Likely contains results from computational chemistry simulations or theoretical calculations.

Freshness

Last updated 2026-05-28 19:04:27; freshness should be verified.