Molecular Dynamics Simulation Data for 100 Designed Vγ9-BTN2A1 Complexes
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资源简介：
This dataset contains molecular dynamics (MD) simulation data for 100 computationally designed Vγ9-BTN2A1 complexes. Each system was subjected to a 50 ns MD simulation to evaluate its structural stability and interfacial interactions. The dataset includes MD trajectories, corresponding simulation parameter files, and molecular mechanics Poisson-Boltzmann surface area (MM/PBSA) calculation data for all 100 systems. The files are labeled from MD_1 to MD_100 according to their corresponding complexes.
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Zenodo创建时间：
2026-10-22
