title: Comparison of the simulations of cellulosic crystals with three carbohydrate force fields.
abstract: Three independently developed molecular mechanics force fields for carbohydrates have been used to simulate a suite of small molecule analogs of cellulose for which crystal structures have been reported, as a test to determine which might be best for simulations of cellulose itself. Such evaluation is necessary since the reported cellulose crystal structure is not stable in molecular dynamics simulations with any available force field. The present simulations found that all three resulted in small deviations from the reported crystal structures, but that all were reasonably accurate and none was clearly superior to the others for the entire suite of structures examined.
authors: Department of Chemical Engineering, Technion-Israel Institute of Technology, Technion City, Haifa 32000, Israel; Department of Food Science, Cornell University, Ithaca, NY 14853.
authors: Hitomi
authors: H
authors: Miyamoto
authors: Department of Chemistry and Biochemistry, Bradley University, Peoria, IL 61625; Department of Food Science, Cornell University, Ithaca, NY 14853.
authors: Udo
authors: U
authors: Schnupf
authors: Biosciences Center and the National Bioenergy Center, National Renewable Energy Laboratory, Golden, CO 80401.
authors: Michael F
authors: MF
authors: Crowley
authors: Department of Food Science, Cornell University, Ithaca, NY 14853. Electronic address: jwb7@cornell.edu.
authors: John W
authors: JW
authors: Brady
mesh_terms: D002236:Carbohydrate Conformation; D002482:Cellulose / Q000737:chemistry*; D018360:Crystallography, X-Ray; D056004:Molecular Dynamics Simulation; D014867:Water / Q000737:chemistry
chemical_list: D014867:Water; D002482:Cellulose
keywords: Carbohydrate force fields; Conformational energy calculations; Molecular dynamics simulations; Molecular mechanics calculations