一种分子构象采样方法及系统
本发明公开了一种分子构象采样方法及系统,通过随机采样得到初始分子构象的副本集,基于构造的特定势能梯度项与分布梯度项设置副本集的更新方向,并基于所述更新方向更新副本集;最后通过重复上述更新副本集的过程直至收敛,最终得到的副本集作为采样结果。本发明不同于现有技术中的基于时间推进范式的分子构象采样方法及系统有效提升了对分子构象采样的采样效率以及适用范围广的采样效果。
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