pH-Dependent Vibrational Dynamics Drives Excited-State Quenching in the Phycobiliprotein Complex PC645
收藏DataCite Commons2026-05-05 更新2026-05-07 收录
下载链接：
https://zenodo.org/doi/10.5281/zenodo.19681426
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资源简介：
The folder MD contains the mdp and structure files required for equilibration, the tpr and xtc trajectory files from a 1 μs classical MD simulation (with only 1000 frames retained), as well as, for each pigment molecule, the tpr and xtc trajectory files from a 1 ns QM/MM simulation (also reduced to 1000 frames), together with the QM/MM-optimized structures.
The other folders contain the site energies (eV), spectral densities (cm⁻¹), and TrESP charges of the individually QM/MM-optimized pigment molecules.
提供机构：
Zenodo
创建时间：
2026-04-21
