Uni-Dock教程：上手体验「1600 ×」加速的分子对接计算 - 分子模拟 (Molecular Modeling) - 计算化学公社
26 June 2025 admin
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通过充分利用 GPU 并行计算性能和显存空间，结合细致的流程设计调优，在保持计算精度的前提下，在NVIDIA V100 GPU上实现了对比 AutoDock Vina 单核计算超 1600 倍的加速比率，是其他 GPU 加速的分子对接引擎的 10 倍以上，以 0.1s/ligand 的分子对接效率，仅花费不到 12 小时就能完成超 3820 万分子数据库的 ...
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