https://shabirahmad427.github.io/skaf-lab/tag/cellulose/CelluloseHugo Blox Builder (https://hugoblox.com)en-usMon, 01 Jan 2024 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/media/icon_hu_16e4322de0c64ea4.pnghttps://shabirahmad427.github.io/skaf-lab/tag/cellulose/https://shabirahmad427.github.io/skaf-lab/project/cellulose/Mon, 01 Jan 2024 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/project/cellulose/<p>Brazil is a world leader in sugarcane-based bioenergy. Our group contributes computationally to the understanding of <strong>enzymatic biomass degradation</strong> — a key step in second-generation biofuel production.</p> <h2 id="research-focus">Research Focus</h2> <ul> <li>Molecular simulations of cellulases and hemicellulases acting on cellulose</li> <li>Structural characterization of cellulose polymorphs</li> <li>Mechanism of cellulose chain decrystallization and processive degradation</li> <li>Interaction of accessory proteins (LPMOs, CBMs) with cellulose surfaces</li> </ul> <h2 id="tool">Tool</h2> <p>We developed <strong><a href="https://ftp.iqm.unicamp.br/pub/cellulose-builder" target="_blank" rel="noopener">Cellulose-Builder</a></strong> — a toolkit for building crystalline structures of cellulose for MD simulations, published in the <em>Journal of Computational Chemistry</em>.</p>https://shabirahmad427.github.io/skaf-lab/software/cellulose-builder/Mon, 01 Jan 2024 00:00:00 +0000https://shabirahmad427.github.io/skaf-lab/software/cellulose-builder/<p><strong>Cellulose-Builder</strong> is a toolkit for generating crystalline cellulose structures ready for molecular dynamics simulations.</p> <h2 id="features">Features</h2> <ul> <li>Generates all major cellulose allomorphs (Iα, Iβ, II, III)</li> <li>Compatible with GROMACS, NAMD, AMBER</li> <li>Customizable microfibril dimensions</li> <li>Outputs standard PDB and topology files</li> </ul> <h2 id="citation">Citation</h2> <p>Gomes, T.C.F. &amp; Skaf, M.S. <em>Cellulose-Builder: A toolkit for building crystalline structures of cellulose</em>. <strong>Journal of Computational Chemistry</strong>, 2012. <a href="https://doi.org/10.1002/jcc.22959" target="_blank" rel="noopener">DOI: 10.1002/jcc.22959</a></p> <h2 id="download">Download</h2> <p>Available at: <a href="https://ftp.iqm.unicamp.br/pub/cellulose-builder" target="_blank" rel="noopener">ftp.iqm.unicamp.br/pub/cellulose-builder</a></p>