History and Perspectives of Atomistic Simulation of Polysaccharides

VI Deshchenya and ND Kondratyuk, POLYMER SCIENCE SERIES C, 65, 83-100 (2023).

DOI: 10.1134/S1811238223700285

The history and prospects for the development of interatomic interaction potentials for the simulation of molecular systems and, in particular, polysaccharides are presented. Popular families of potentials, such as CHARMM, GROMOS, AMBER, and OPLS, are considered. Problems that limit the applicability of these models to sugar monomers have been recognized, which are poor reproducibility of experimentally determined properties and hyperaggregation at low concentrations. The development vectors of this area are also considered: the modification of nonbonded interactions and the use of polarizable potentials. Applications of the atomistic simulation of polysaccharides in actual fundamental and industrial problems are demonstrated using the example of cellulose. Important computational works are presented that have made a significant contribution to the understanding of the structure and processes occurring in a cellulose crystal. In addition, an overview is given of the currently available time scales and characteristic sizes of systems for simulation in the GROMACS, LAMMPS, OpenMM, and AMBER packages for the sucrose solution model.

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