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（machine learning）驱动的平行退火元动力学（parallel tempering metadynamics）方法，对绒毛蛋白微型蛋白（villin miniprotein）的折叠过程展开研究。为获取机器学习所用的训练集，我们生成了大规模……