GTP hydrolysis by the Ran-RanGAP complex

<strong>1K9D_MD_initial.7z:</strong> PDB and PSF files of the model system of Ran-RanGAP complexed with the GTP utilized in the classical and QM/MM simulations; <strong>qmpart_pes.7z:</strong> coordinates of the QM subsystems obtained for all stationary points (ES, TS1, INT, TS2 and PROD) on the potential energy surface; <strong>ES_QMMM-MD.7z:</strong> trajectory of the QM subsystem of the ES complex obtained in the QM/MM MD run.<strong>1K9D_MD_initial.7z</strong>：用于经典分子动力学（Molecular Dynamics, MD）与QM/MM（Quantum Mechanics/Molecular Mechanics，量子力学/分子力学）模拟的Ran-RanGAP与GTP（鸟苷三磷酸）结合复合物模型体系的PDB（Protein Data Bank，蛋白质数据库）文件及PSF（Protein Structure File，蛋白质结构文件）；<strong>qmpart_pes.7z</strong>：势能面（potential energy surface, PES）上所有驻点（stationary point，包含ES、TS1、INT、TS2与PROD）对应的QM（Quantum Mechanics，量子力学）子体系的坐标；<strong>ES_QMMM-MD.7z</strong>：经QM/MM MD运行得到的ES复合物的QM子体系轨迹文件。