High-Precision Atomic Charge Prediction for Protein Systems Using Fragment Molecular Orbital Calculation and Machine Learning
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DOI: 10.1021/acs.jcim.0c00273
Abstract: Here, we have constructed neural network-based models that predict atomic partial charges with high accuracy at low computational cost. The models were trained by high-quality data acquired by quantum mechanics calculations using the fragment molecular… read more here.
Keywords: using fragment; high precision; charge; molecular orbital ... See more keywords
Computational ab initio interaction analyses between neutralizing antibody and SARS-CoV-2 variant spike proteins using the fragment molecular orbital method
Sign Up to like & getrecommendations! Published in 2021 at "Bulletin of the Chemical Society of Japan"
DOI: 10.1246/bcsj.20210104
Abstract: The interaction energies between the receptor-binding domain of SARS-CoV-2 spike proteins and neutralizing antibody CC12.1 Fab were calculated using the fragment molecular orbital method. South Afr... read more here.
Keywords: using fragment; molecular orbital; spike proteins; neutralizing antibody ... See more keywords