2026-10-14T04:29:04Z https://www.scidb.cn/oai

10.57760/sciencedb.013vy 2026-09-28T10:47:02Z

2026-09-28 All-atom molecular dynamics trajectories of HIV-1 Env: apo, CD4-bound, and CD4-bound open states doi:10.57760/sciencedb.013vy en This dataset contains all-atom molecular dynamics trajectories of HIV-1 Env in three systems: the apo soluble trimer (4TVP), the CD4-bound state (CD4-4TVP), and a CD4-bound open-conformation system (6U0L). Each system was simulated in 3 independent replicates of 1 microsecond each, and each replicate trajectory was split into 10 consecutive 100 ns segments, yielding 90 trajectory files in total (t1-t90), with a cumulative simulated time of 9 microseconds. The dataset also provides topology files for each system and a trajectory mapping table. All trajectories can be read directly with common tools such as GROMACS, MDAnalysis, MDTraj, and VMD. HIV-1 envelope glycoprotein; molecular dynamics simulation; all-atom simulation; CD4 binding; conformational transition; trajectory data Xu Chunmei Yang Liquan Sang Peng PUBLIC https://creativecommons.org/licenses/by/4.0/ dataset Science Data Bank