A neural network protocol for electronic excitations of N-methylacetamide [Chemistry]
UV absorption is widely used for characterizing proteins structures. The mapping of UV spectra to atomic structure of proteins relies on expensive theoretical simulations, circumventing the heavy computational cost which involves repeated quantum-mechanical simulations of excited-state properties of many fluctuating protein geometries, which has been a long-time challenge. Here we...
Source: Proceedings of the National Academy of Sciences - Category: Science Authors: Sheng Ye, Wei Hu, Xin Li, Jinxiao Zhang, Kai Zhong, Guozhen Zhang, Yi Luo, Shaul Mukamel, Jun Jiang Tags: Physical Sciences Source Type: research