Data for: Bimolecular Sandwich Aggregates of Porphyrin Nanorings
收藏NIAID Data Ecosystem2026-05-02 收录
下载链接：
https://zenodo.org/record/12688099
下载链接
链接失效反馈官方服务：
资源简介：
Supporting data files for "Bimolecular Sandwich Aggregates of Porphyrin Nanorings”
(a) PALES_structures. Files for analyzing RDCs: input text file (1 txt file), input geometries (61 pdb files) and output (61 txt files).
(b) XTB_optimized_structures. Geometries of bimolecular aggregates of c-P8 and c-P12 with different substituents (4 xyz files).
(c) TS_trajectory_structures. Calculated geometries along the transition state trajectory for intramolecular rotation of the (c-P12_t-Bu)2 aggregate (9 xyz files).
(d) Planarization_calculations. DFT calculated geometries of c-P6, c-P8, c-P10, c-P12 and c-P14 when 2D planar (optimized in xy-plane) or 3D cylindrical (10 xyz files).
(e) Molecular_Dynamics_GROMACS_input_files. Molecular dynamics input files for (c-P8_OOct)2 and (c-P12_tBu)2 (2x gro+top+itp+4xmdp).
(f) cP12_tBu_2_structure. Idealized structure for the (c-P12_t-Bu)2 aggregate as shown in Figure 3 of the manuscript (1 xyz file).
创建时间：
2024-07-08
