Molecular insights into the complex mechanics of plant epidermal cell walls

Y Zhang, J Yu, X Wang, DM Durachko, S Zhang… - Science, 2021 - science.org
Plants have evolved complex nanofibril-based cell walls to meet diverse biological and
physical constraints. How strength and extensibility emerge from the nanoscale-to …

Carbohydrate-aromatic interface and molecular architecture of lignocellulose

A Kirui, W Zhao, F Deligey, H Yang, X Kang… - Nature …, 2022 - nature.com
Plant cell walls constitute the majority of lignocellulosic biomass and serve as a renewable
resource of biomaterials and biofuel. Extensive interactions between polysaccharides and …

Discovery and design of soft polymeric bio-inspired materials with multiscale simulations and artificial intelligence

C Zhai, T Li, H Shi, J Yeo - Journal of Materials Chemistry B, 2020 - pubs.rsc.org
Materials chemistry is at the forefront of the global “Fourth Industrial Revolution”, in part by
establishing a “Materials 4.0” paradigm. A key aspect of this paradigm is developing …

Revisiting theoretical tools and approaches for the valorization of recalcitrant lignocellulosic biomass to value-added chemicals

LTM Pham, H Choudhary, R Gauttam… - Frontiers in Energy …, 2022 - frontiersin.org
Biorefinery processes for converting lignocellulosic biomass to fuels and chemicals proceed
via an integrated series of steps. Biomass is first pretreated and deconstructed using …

Advances in multiscale modeling of lignocellulosic biomass

PN Ciesielski, MB Pecha, AM Lattanzi… - ACS Sustainable …, 2020 - ACS Publications
Applications and associated processing technologies of lignocellulosic biomass are
becoming increasingly important as we endeavor to meet societal demand for fuels …

Current limitations of solid-state NMR in carbohydrate and cell wall research

W Zhao, F Deligey, SC Shekar, F Mentink-Vigier… - Journal of Magnetic …, 2022 - Elsevier
High-resolution investigation of cell wall materials has emerged as an important application
of biomolecular solid-state NMR (ssNMR). Multidimensional correlation experiments have …

Theoretical research on excited states: ultraviolet and fluorescence spectra of aromatic amino acids

Y Liu, J Xu, L Han, Q Liu, Y Yang, Z Li, Z Lu… - Interdisciplinary …, 2020 - Springer
Abstract Using Gaussian and Orca, UV and fluorescence spectra of three amino acids (Tyr:
Tyrosine, Trp: Tryptophan, Phe: Phenylalanine) were calculated by different functionals …

Molecular insight into the cosolvent effect on lignin–cellulose adhesion

SM Aguilera-Segura, F Di Renzo, T Mineva - Langmuir, 2020 - ACS Publications
Understanding and controlling the physical adsorption of lignin compounds on cellulose
pulp are key parameters in the successful optimization of organosolv processes. The effect …

A density functional theory study on interactions in water-bridged dimeric complexes of lignin

JL Bregado, AR Secchi, FW Tavares - Physical Chemistry Chemical …, 2024 - pubs.rsc.org
Lignin is the main plant cell wall component responsible for recalcitrance in the process of
lignocellulosic biomass conversion into biofuels. The recalcitrance and insolubility of lignin …

Multiscale modeling studies for exploring lignocellulosic biomass structure

V Ponnuchamy - Advanced Catalysis for Drop-in Chemicals, 2022 - Elsevier
This chapter contains a brief overview of computational multiscale modeling methods and
their potential applications in the field of lignocellulosic biomass. The electronic structure …