Building quantum mechanics quality force fields of proteins with the generalized energy-based fragmentation approach and machine learning

Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP03934B, PaperZheng Cheng, Jiahui Du, Lei Zhang, Jing Ma, Wei Li, Shuhua Li We combined our generalized energy-based fragmentation (GEBF) approach and machine learning (ML) technique to construct quantum mechanics (QM) quality force fields for proteins. In our scheme, the training sets for... The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 25, 2021 Category: Chemistry Authors: Zheng Cheng Source Type: research