# Insights into the Electronic and Structural Properties of Cellulose and Amylose: A Comparative Force Field Study

## TL;DR

This study compares the structural and electronic properties of amylose and cellulose in water using different simulation methods.

## Contribution

The paper introduces a comparative analysis of polarizable and nonpolarizable force fields for amylose and cellulose.

## Key findings

- CHARMM simulations showed stable hydrogen bonding and rigid structures in amylose.
- Drude simulations revealed dynamic polarization and flexible conformations in amylose.
- Cellulose showed similar structural behavior with both simulation methods.

## Abstract

Amylose and cellulose are important biopolymers with
diverse applications
in biotechnology and materials science. Understanding their structural,
dynamic, and solvation properties at the molecular level is critical
for harnessing their potential. This study investigates the electronic
and structural properties of single-chain cellulose and single- and
double-chain amylose in aqueous solution using molecular dynamics
simulations with both nonpolarizable (CHARMM) and polarizable (Drude)
force fields. CHARMM simulations show stable hydrogen bonding between
amylose and water, higher glucose ring dipole moments, increased rigidity,
adoption of chair conformations, and less variation in dihedral angles.
In contrast, Drude simulations captured dynamic electronic polarization,
enhanced conformational flexibility, and resulted in heterogeneous
inter- and intramolecular hydrogen bonds. For cellulose, structural
and solvation behaviors were largely similar between CHARMM and Drude.
These findings highlight molecular interactions and solvation dynamics
of amylose and cellulose, with potential relevance in materials science
and biotechnology.