Due to the highly complex chemical structure of biomolecules, the extensive understanding of the electronic information for proteomics can be challenging. Here, we constructed a charge transfer database at residue level derived from millions of electronic structure calculations among 20x20 possible amino acid side-chains combinations, which were extracted from available high-quality structures of thousands of protein complexes. Then, the data driven network (D2Net) analysis was proposed to quickly identify the critical residue or residue groups for any possible protein complex. As an initial evaluation, we applied this model to scrutinize the charge transfer networks for two randomly selected proteins, which highlighted the most critical residues with large node degrees as network hubs. This work may provide us a promising computional protocol for topologically understanding the electronic structure information in the growing number of high-quality experimental proteins structures, with minor computational costs.
Dependence of energy relaxation and vibrational coherence on the location of light-harvesting chromoproteins in photosynthetic antenna protein complexes
Crossing the 12,000-atom barrier with heterogeneous quantum-classical supercomputing: quantum chemistry of protein-ligand complexes
Cleveland Clinic Foundation（克利夫兰诊所基金会）；RIKEN Center for Computational Science（理化学研究所计算科学中心）；IBM Quantum, IBM Research – Tokyo（IBM量子，IBM研究-东京）；IBM Quantum, T.J. Watson Research Center（IBM量子，T.J.沃森研究中心）
