Sampling enhancement by metadynamics driven by machine learning and de novo p...

Folding of villin miniprotein was studied by parallel tempering metadynamics driven by machine learning. To obtain a training set for machine learning, we generated a large...本研究采用机器学习驱动的并行回火元动力学（parallel tempering metadynamics）方法，对villin微型蛋白（villin miniprotein）的折叠过程进行了研究。为获取机器学习所需的训练集（training set），我们生成了大规模……