LigninGraphs

LigninGraphs generates and visualizes feasible lignin polymer structures using graph-based multiscale modeling to support elucidation of lignin architecture and guide biomass valorization studies.

Key Features:

• Graph-Based Multiscale Modeling: Represents lignin structures at molecular and atomistic scales using graph-based multiscale models.
• Accelerated Rejection-Free Polymerization: Implements accelerated rejection-free polymerization techniques to generate candidate lignin polymers.
• Hierarchical Metropolis Monte Carlo Optimization: Applies hierarchical Metropolis Monte Carlo optimization to refine generated structures for feasibility and representativeness of real-world lignin polymers.

Scientific Applications:

• Lignin Structure Elucidation: Integrates experimental data such as 2D-heteronuclear single quantum coherence (HSQC) NMR spectra to extend characterization resolution and elucidate global properties of lignin polymers.
• Structure Libraries Creation: Generates structure libraries for lignin feedstocks including poplar wood, pinewood, and herbaceous lignin based on literature and experimental NMR data.
• Guidance in Lignin Research: Provides feasible structure ensembles to support exploration of structural space and inform future kinetics modeling efforts.

Methodology:

Uses graph-based multiscale modeling, accelerated rejection-free polymerization, hierarchical Metropolis Monte Carlo optimization, and integration of 2D-HSQC NMR data to simulate and refine lignin polymer structures.