The Platinum dataset of protein-bound ligand conformations was used to benchmark the ability of the MMFF94s force field to generate bioactive conformations by minimization of randomly generated conformers. Torsion angle parameters that generally caused wrong geometries were reparameterized by conducting dihedral scans using ab initio calculations at the MP2 level. This reparameterization resulted in a systematic improvement of generated conformations.

中文翻译：

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MMFF94 的精度评估和添加改进的二面角参数

蛋白质结合配体构象的 Platinum 数据集用于对 MMFF94s 力场通过最小化随机生成的构象异构体生成生物活性构象的能力进行基准测试。通常会导致错误几何形状的扭转角参数通过在 MP2 级别使用从头计算进行二面扫描来重新参数化。这种重新参数化导致了生成构象的系统改进。