2026-10-14T11:47:13Z https://www.scidb.cn/oai

10.57760/sciencedb.012qq 2026-09-23T19:49:02Z

2026-09-23 Molecular dynamics and alchemical free-energy perturbation simulation data for the AF9–H3K9bz complex and the AF9–H3K9inic complex doi:10.57760/sciencedb.012qq en This dataset contains conventional molecular-dynamics simulations of AF9 bound to histone H3K9bz and of AF9 bound to histone H3K9inic (15 replicas each), together with alchemical free-energy perturbation of the H3K9bz-to-H3K9inic transformation. It includes the force field, system topologies, molecular-dynamics and free-energy perturbation parameter files, a dual topology for the free-energy perturbation, GROMACS protein–ligand trajectories and coordinate files, a table of per-frame distances and plane angles, GROMACS files for root-mean-square deviation, root-mean-square fluctuation, and interaction energy, and free-energy perturbation energy files for 24 lambda windows on the AF9-bound H3K9bz-to-H3K9inic FEP leg and the H3K9bz-to-H3K9inic solvation FEP leg (three replicas each). GROMACS; free-energy perturbation; molecular dynamics simulation Zhu Ruitao PUBLIC https://creativecommons.org/licenses/by/4.0/ dataset Science Data Bank