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Much attention has been paid to the solubilization and conversion processes of cellulose, hemicellulose, and lignin to produce high value-added chemicals and fuels. Computer simulation shows great potential in understanding the conversion process of plant biomass. This paper reviewed the solubilization processes, catalytic conversion, and pyrolysis of cellulose, hemicellulose, and lignin by density functional theory and molecular dynamics. The authors also provide prospects for the challenges and future developments in this area.