A dynamical view of protein-protein complexes: studies by molecular dynamics simulations
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All-atom MD simulations generated for the manuscript "A dynamical view of protein-protein complexes: studies by molecular dynamics simulations". Eight binary protein-protein complexes from the Docking benchmark and the Affinity benchmark are studied in this work: 2OOB (an ubiquitin/ubiquitin ligase complex), 1AY7 (a ribonuclease Sa/barstar complex), 1BRS (a barnase/barstar complex), 3SGB (a proteinase B/inhibitor), 1EMV (a colicin/immunity protein complex), 1PVH (complex between Interleukine 6 receptor and leukemia inhibitory factor), 1GCQ (Vav/GRB2 SH3 domains complex) and 1AK4 (cyclophilin/HIV capsid complex) Each folder for a binary complex is organised as followed: - in <strong>A</strong> and <strong>B</strong> there are the dry MD simulations for the unbound proteins - in <strong>complex</strong> there are two folders (<strong>without_water</strong> and <strong>water</strong>) where the dry simulation and the simulation with water molecules are provided
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Zenodo创建时间：
2022-09-20
