Related Experiment Video
Updated: Apr 14, 2026
11:34
Investigating Receptor-ligand Systems of the Cellulosome with AFM-based Single-molecule Force Spectroscopy
Published on: December 20, 2013
7.9K
Interaction of OH- with xylan and its hydrated complexes: structures and molecular dynamics study using elongation
Lin Jin1, Kai Liu, Yuriko Aoki
1Department of Material Sciences, Faculty of Engineering Sciences, Kyushu University, 6-1 Kasuga-Park, Fukuoka, 816-8580, Japan.
Journal of Molecular Modeling
|April 17, 2015
Summary
The hydroxyl ion (OH-) interacts with xylan, forming stable hydrated complexes. Two additional water molecules significantly enhance complex stability, even at high temperatures, impacting xylan chemistry.
Area of Science:
- Computational chemistry
- Biochemistry
- Materials science
Background:
- Xylan, a major plant polysaccharide, plays a crucial role in biomass structure.
- Understanding the interaction of ions with xylan is vital for biomass processing and biofuel production.
- The behavior of hydroxyl ions (OH-) in aqueous solutions near xylan is not fully understood.
Purpose of the Study:
- To theoretically investigate the interaction between the hydroxyl ion (OH-) and a xylan oligomer (xylan)12.
- To study the stability and dynamics of hydrated xylan-(OH-) complexes using computational methods.
- To evaluate the effectiveness of elongation optimization (ELG-OPT) and elongation ab initio molecular dynamics (ELG-MD) for these systems.
Main Methods:
- Utilized elongation optimization (ELG-OPT) for geometry calculations of xylan, xylan-(OH-), and hydrated complexes.
- Employed elongation ab initio molecular dynamics (ELG-MD) simulations for 10 ps at various temperatures (300 K, 500 K, 700 K).
- Compared ELG-OPT results with conventional calculation methods to validate the approach.
Main Results:
- The OH- group readily abstracts a hydrogen atom from the terminal xylan ring, forming a stable (xylan)12(-)-H2O complex without an energy barrier.
- Simulations showed the (xylan)12(-)-H2O complex is stable at room temperature, with water molecule mobility increasing at 500 K.
- At 700 K, the hydrogen abstraction reaction reversed; adding more water accelerated transfer but did not induce further reactions.
- Two extra water molecules significantly stabilized the (xylan)12(-)-H2O complex, even at elevated temperatures.
Conclusions:
- The ELG-OPT method is effective for optimizing geometries of xylan and its hydrated complexes.
- The hydroxyl ion interaction with xylan is highly dependent on hydration and temperature.
- Two additional water molecules are crucial for stabilizing the xylan-(OH-) complex, suggesting implications for biomass stability and degradation processes.
