Authors
Jeremy C Smith, Micholas Dean Smith, Shih-Hsien Liu, Shalini J Rukmani, Mood Mohan, Yan Yu, Monojoy Goswami
Published in
Biophysical journal. Sep 05, 2025. Epub Sep 05, 2025.
Abstract
The concept of the circular bioeconomy is a carbon neutral, sustainable system with zero waste. One vision for such an economy is based upon lignocellulosic biomass. This lignocellulosic circular bioeconomy requires CO2 absorption from biomass growth and the efficient deconstruction of recalcitrant biomass into solubilized and fractionated biopolymers which are then used as precursors for the sustainable production of high-quality liquid fuels, chemical bioproducts and bio-based materials. Here, we summarize the roles that molecular dynamics (MD) simulations and machine learning (ML) are playing in overcoming several fundamental challenges hindering the adoption of a circular bioeconomy. Specifically, we discuss the role of MD and ML/AI in overcoming lignocellulose recalcitrance by designing biomass pretreatment methods to efficiently produce solubilized cellulose/lignin/hemicellulose, and in improving energy-intensive manufacturing of biomass-based materials and their structural and mechanical properties. Quantum mechanical (QM) methods and MD simulations, in addition to offering a mechanistic understanding of biomass deconstruction and biomaterials design, can provide meaningful structural, energetics, and physiochemical properties as inputs to train AI/ML models. The ML models can guide the experimental prioritization of materials/solvents and process parameters that significantly accelerate the development of biofuel and biomaterial components of circular bioeconomy.
PMID:
40914809
Bibliographic data and abstract were imported from PubMed on 07 Sep 2025.
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