Post-Docking Refinement of Peptide or Protein-RNA Complexes Using Thermal Titration Molecular Dynamics (TTMD): A Stability Insight.

ABSTRACT: RNA-protein interactions drive and regulate fundamental cellular processes like transcription and translation. Despite being still limited, the growing body of structural data significantly contributes to the characterization of these interactions. However, RNA complexes involving proteins or peptides are not always available due to the structural determination challenges that this biopolymer entails. Consequently, modeling approaches like molecular docking are exploited to generate complexes relevant to structural and pharmaceutical purposes, including analysis of putative drug targets. Docking methods, despite their widespread adoption, are often hindered by limitations in scoring accuracy, which affects the ranking of the generated poses. Postdocking refining methods, including molecula

SUBMITTER: Dodaro A 

PROVIDER: S-EPMC11815843 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature