Effect of hydration on properties of glucose using explicit and implicit solvent models

Mai Ngoc Thi Nguyen; Hanh Hong Mai; Duy Huy Nguyen

doi:10.15625/0868-3166/23633

Author affiliations

Authors

Mai Ngoc Thi Nguyen Faculty of Physics, University of Science, Vietnam National University, Hanoi
Hanh Hong Mai Faculty of Electronics and Telecommunications, University of Engineering and Technology, Vietnam National University, Hanoi
Huy Duy Nguyen Faculty of Physics, University of Science, Vietnam National University, Hanoi

DOI:

https://doi.org/10.15625/0868-3166/23633

Keywords:

$\beta$-glucose, explicit solvent model, implicit solvent model, density-functional theory

Abstract

The interplay between carbohydrates and water molecules is fundamental to understanding the intricate metabolic processes in biological systems. This study examines the structural and electronic properties of hydrated $\beta$-glucose, $G(H_{2}O)_{n}$, where $0 \leq n \leq 15$, using the explicit and implicit solvent models. Explicit (implicit) model reveals that the average length of the H-bond reaches a minimum of 1.76 (1.79) {\AA} when the hydration shell is filled with nine water molecules. Stepwise hydration energies remain negative for all of $n$, indicating a thermodynamically favorable hydration process. However, the inconsistency between the two models when $n$ is either small ($n \leq 3$) or large ($n \geq 13$) emphasizes the need for careful selection of the solvent model. For the two models, the trend in HOMO energies is an increase up to $n=10$ and then a decrease. The energy gap between the highest occupied and lowest unoccupied molecular orbitals is highly sensitive to $n$ for the explicit model. In contrast, it is less sensitive in the implicit model for $n \geq 6$. These findings highlight the explicit inclusion of water molecules even when an implicit model is utilized.

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