title: PITOMBA: Parameter Interface for Oligosaccharide Molecules Based on Atoms.
abstract: A novel four-bead coarse-grained (CG) model for carbohydrates denoted PITOMBA was devised using a bottom-up approach based on the atomistic GROMOS 53A6GLYC force field and on experimental thermodynamical data. The model was developed to be used in conjunction with the SPC CG water model (J. Chem. Phys. 2011, 134, 084110) and the GROMOS force field functional form. Explicit electrostatic interactions are considered by assigning point charges to each CG bead. Validation of the model is presented to a variety of structural and thermodynamic properties for mono- and oligosaccharides in solution. In addition, the model development philosophy allows for prompt extensions to include hexopyranose chains with diverse glycosidic linkages and branches.
authors.affiliation: Department of Medicinal Chemistry, College of Pharmacy, and The Henry Eyring Center for Theoretical Chemistry, The University of Utah , Salt Lake City, Utah 84112-5820, United States.|Departamento de Química Fundamental, Universidade Federal de Pernambuco, Cidade Universitária , Recife, PE 50740-560, Brazil.
authors.forename: Victor H
authors.initials: VH
authors.lastname: Rusu
authors.affiliation: Department of Medicinal Chemistry, College of Pharmacy, and The Henry Eyring Center for Theoretical Chemistry, The University of Utah , Salt Lake City, Utah 84112-5820, United States.
authors.forename: Riccardo
authors.initials: R
authors.lastname: Baron
authors.affiliation: Departamento de Química Fundamental, Universidade Federal de Pernambuco, Cidade Universitária , Recife, PE 50740-560, Brazil.
authors.forename: Roberto D
authors.initials: RD
authors.lastname: Lins