BarVac: 3D structures, docking results, and MD simulations of multi-epitope vaccine candidate against Bartonella spp

This dataset contains all 3D structures of the BarVac multi-epitope vaccine candidate and its interactions with host receptors. Protein structures are provided in PDB format. In addition, docking results with Toll-like receptor-2 (TLR2) and molecular dynamics simulation trajectories are included. These data were generated as part of the computational design and evaluation of the vaccine construct. The dataset enables reproduction of docking analyses, structural validations, and further simulation-based studies. Researchers can reuse these files for comparative immunoinformatics, vaccine design benchmarking, or structural refinement.

本数据集涵盖了BarVac多表位候选疫苗的全部三维结构，及其与宿主受体的相互作用关系。蛋白质结构以PDB格式提供。此外，还包含了与Toll样受体2（Toll-like receptor-2，TLR2）的分子对接结果，以及分子动力学模拟轨迹文件。所有数据均为该疫苗构建体的计算设计与评估工作所生成。本数据集可支持分子对接分析、结构验证及后续基于模拟的各类研究的复现。研究人员可将这些文件复用至比较免疫信息学、疫苗设计基准测试或结构精修等相关研究中。