ArticleComputational and structural biotechnology journal2026
LigninFit: Stochastic Simulation Software for the Prediction and Analysis of Experimentally Observed Lignin Molecules.
Article in Computational and structural biotechnology journal, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Lignin's complex and highly branched architecture plays a critical role in biomass utilisation. Yet, unravelling the intricate relation between lignin's measurable structural features and the underlying biosynthesis dynamics remains a major challenge. This difficulty stems from the variability in monolignol and bond type compositions, experimental datasets with typically distinct degrees of completeness, and extraction methods that differently impact molecular features. Together, this highlights the need for advanced numerical frameworks able to rationalise experimental data. We introduce LigninFit, a simulation software that integrates Lignin-KMC within an efficient and modular parameter optimisation procedure to infer lignin biosynthesis dynamics from bond distributions. Using experimental data from a curated set of 20 biomass samples, we reproduce their bond distributions following 3 versions of the fitting procedure, differing in the number of model parameters optimised. We then generate extensive
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