All-atom molecular dynamics trajectories of HIV-1 Env: apo, CD4-bound, and CD4-bound open states

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.