Page 18 - Book of Abstracts 2020

th
8 Biannual Conference on Chemistry - CHEM 08

Molecular Dynamics Simulations of Carbohydrates

Wojciech Plazinski
Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences
Email: wojtek_plazinski@o2.pl

ABSTRACT

This presentation describes our systematic study oriented at development
of carbohydrate-dedicated molecular mechanics force fields and their
subsequent applications in order to investigate the conformational
properties of wide class of carbohydrate mono-, di-, oligo- and polymers
in the presence of aqueous solvent as well as of other species of interest
(e.g. metal ions). In particular, we are going to present the capabilities of
the newly-developed parameters in the context of molecular dynamics
simulation-based studies on oligo/polymer chains composed of either

pyranose or furanose units. We show how the ‘local’ degrees of freedom
considered at the level of monomers (e.g. ring shape) can influence the
‘global’ structural features exhibited at the level of polymer chain. These
‘local’ properties can be rationally altered (e.g. by the change of
environment or chemical modification of the monomer substituents) in
order to obtain the desired structure of longer chains. This finding creates
new directions in rational design of solution-characteristic properties of
carbohydrate-based polymers.

BOOK OF ABSTRACTS CHEM 08 (2020) Page 17