title: MARTINI coarse-grained model for crystalline cellulose microfibers.
abstract: Commercial-scale biofuel production requires a deep understanding of the structure and dynamics of its principal target: cellulose. However, an accurate description and modeling of this carbohydrate structure at the mesoscale remains elusive, particularly because of its overwhelming length scale and configurational complexity. We have derived a set of MARTINI coarse-grained force field parameters for the simulation of crystalline cellulose fibers. The model is adapted to reproduce different physicochemical and mechanical properties of native cellulose Iβ. The model is able not only to handle a transition from cellulose Iβ to another cellulose allomorph, cellulose IIII, but also to capture the physical response to temperature and mechanical bending of longer cellulose nanofibers. By developing the MARTINI model of a solid cellulose crystalline fiber from the building blocks of a soluble cellobiose coarse-grained model, we have provided a systematic way to build MARTINI models for other crystalline biopolymers.
authors.affiliation: Theoretical Division, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.
authors.forename: César A
authors.initials: CA
authors.lastname: López
authors.forename: Giovanni
authors.initials: G
authors.lastname: Bellesia
authors.forename: Antonio
authors.initials: A
authors.lastname: Redondo
authors.forename: Paul
authors.initials: P
authors.lastname: Langan
authors.forename: Shishir P S
authors.initials: SP
authors.lastname: Chundawat
authors.forename: Bruce E
authors.initials: BE
authors.lastname: Dale
authors.forename: Siewert J
authors.initials: SJ
authors.lastname: Marrink
authors.forename: S
authors.initials: S
authors.lastname: Gnanakaran
mesh_terms: D002236:Carbohydrate Conformation; D002482:Cellulose / Q000737:chemistry*; D055595:Mechanical Phenomena; D008958:Models, Molecular; D013696:Temperature; D013816:Thermodynamics
chemical_list: D002482:Cellulose; C109691:microcrystalline cellulose