MD simulations of alphasynuclein with ions

Gromacs Molecular dynamics trajectory files (.xtc) and molecular structure file (.gro) for alphasynuclein with ions using different initial structures and forcefields. Trajectories contain only protein and ions, no water. Simulations are related to "Conformational Rigidity Classification in Intrinsically Disordered Proteins via Integrated NMR and MD Simulations" https://doi.org/10.26434/chemrxiv-2025-m5m0p本数据集包含针对携带离子的α-突触核蛋白（alphasynuclein）的Gromacs分子动力学轨迹文件（.xtc）与分子结构文件（.gro），模拟过程采用了多种不同的初始结构与分子力场。所有轨迹仅包含蛋白质与离子，未包含水分子。本数据集所依托的模拟研究关联论文为《通过整合核磁共振（Nuclear Magnetic Resonance, NMR）与分子动力学（Molecular Dynamics, MD）模拟实现内在无序蛋白（Intrinsically Disordered Proteins）的构象刚性分类》（Conformational Rigidity Classification in Intrinsically Disordered Proteins via Integrated NMR and MD Simulations），DOI链接：https://doi.org/10.26434/chemrxiv-2025-m5m0p