Polymer Journal

https://doi.org/10.1038/s41428-024-00966-x

FOCUS REVIEW

Atomistic simulations of polysaccharide materials for insights into

their crystal structure, nanostructure, and dissolution mechanism
1
Takuya Uto

Received: 28 June 2024 / Revised: 10 August 2024 / Accepted: 14 August 2024

© The Author(s) 2024. This article is published with open access

Abstract
Crystalline polysaccharides are abundant in nature and can be transformed into highly functional materials. However, the
molecular basis for the formation of higher-order structures remains unclear. Computer simulation is an advanced tool for
modeling macromolecular structures, and the atomistic simulations provide valuable information on the crystalline
polysaccharides. Fiber deformation, crystalline transition, and novel nanostructures of cellulose were characterized through
molecular dynamics simulations and density functional theory calculations of models of molecular chain sheets extracted
from the crystal structure of the cellulose polymorphs. Extended ensemble molecular dynamics simulations were applied to
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analyze the artificial crystal structure of non-natural amylose analog polysaccharides, revealing the hexagonal packing of
double helices through the self-assembly of molecular chains dispersed in aqueous solution. Dissolution simulations of the
cellulose and chitin crystalline fibers revealed that the anions of ionic liquids, with their solvation power, played a key role in
the cleavage of intermolecular hydrogen bonds in the crystal structure, whereas the cations contributed to irreversible
molecular chain dispersion. The good correlation between the actual solubility of polysaccharides and the predicted number
of intermolecular hydrogen bonds prompted the development of a platform that combined simulations and machine learning
for high-throughput screening of solvents for cellulose and chitin.

Introduction low-molecular-weight compounds and polymers in compo-

sites [7]. Cellulose and amylose derivatives are used as chiral
Cellulose, chitin, and amylose are naturally occurring crys- separation materials worldwide [8, 9]. Considerable efforts
talline polysaccharides. Owing to their abundance in nature, have been made to develop materials with controlled poly-
they are favorable organic resources for transformation into saccharide sequences through precise synthesis, such as
highly functional materials. Cellulose has been industrially derivatization and enzyme-catalyzed polymerization [10].
transformed into microcrystalline materials, regenerated The crystal structures of polysaccharides have been studied
fibers, and biochemical materials using dissolution, hydro- for many years, and highly refined crystallographic data have
lysis, and derivatization of wood pulp [1, 2]. Recently, cel- been obtained through X-ray and neutron diffraction using
lulose and chitin nanofibers, which are highly crystalline synchrotron radiation sources. However, gaps in the basic
fibers, have attracted attention as environmentally friendly, knowledge of the interfacial interactions and the mechanisms
highly functional materials [3–5]. The potential use of chitin of self-assembly and fiber deformation of the crystalline
and chitosan as materials for medical applications is polysaccharides exist. Although the processes used to form
currently under active investigation [6]. Amylose has been higher-order structures, including dissolution and regeneration,
developed as a functional material through the inclusion of are important from an industrial point of view, their molecular
mechanisms remain unclear. As a result, material design
through simulations and informatics has been a growing
research area. This focus review covers theoretical and com-
* Takuya Uto putational studies, including atomistic simulations, performed
t.uto@cc.miyazaki-u.ac.jp by our research group on the crystallographic properties and
1 novel nanostructures of cellulose, the crystal structure of
Department of Applied Chemistry, Faculty of Engineering,
University of Miyazaki, Nishi 1-1 Gakuen-Kibanadai, amylose analog polysaccharides, and the dissolution
Miyazaki 889-2192, Japan mechanism of cellulose and chitin crystalline fibers.
 T. Uto

Twisting deformation and crystal cellulose II were moderately deformed in solvated MD

transformation of cellulose fibers calculations [32].
Wada performed an in situ experimental study of the
Cellulose is produced as a highly crystalline component in crystal transition of cellulose IIII to cellulose Iβ and pro-
plant cell walls, and its native form exists as crystalline posed that this process was facilitated by the conversion of
polymorphs. The crystal structure of cellulose nanofibers is IIII (110) to Iα (110) and Iβ (200) lattice plane sheets [15].
generally inherited from that of native cellulose, which We partially reproduced a similar crystal transition through
exists in two different forms: Iα and Iβ [11–13]; thus, basic MD simulations of the crystal models of cellulose IIII in hot
knowledge of their structural properties and fiber mor- water [33, 34]. The results revealed the disappearance of
phology is important for the development of cellulose intermolecular hydrogen bonds in IIII (100) sheets with the
materials. Regenerated and mercerized cellulose fibers, conversion of the intermolecular hydrogen bonds from IIII-
comprising cellulose II with low crystallinity, constitute one like O–H6∙∙∙O2 to I-like O–H6∙∙∙O3 in IIII (110) chain
of the forms used in industry [2, 14]. Native cellulose is sheets, accompanied by irreversible conversion of the con-
converted into cellulose IIII by swelling in liquid ammonia formation of hydroxymethyl groups from gauche-trans (gt)
or treating with amines and reverts to cellulose I through a to trans-gauche (tg) (Fig. 1).
crystal transition under hydrothermal conditions [15].
Interestingly, cellulose IIII is highly digestible by cellulase
enzymes [16–18]. Structural stability of the molecular chain
The crystal structure of cellulose is characterized by sheet models of the cellulose crystal
planar, twofold helical molecular chains, with polar groups polymorphs
at the equatorial positions of the glucose residues arranged
along the molecular chain axis; this enabling the formation The molecular chain sheets of cellulose I are stacked as a
of the O–H3∙∙∙O5 intramolecular hydrogen bonds and result of van der Waals and hydrophobic interactions [35].
hydrophobic pyranose rings along the axial direction. Similarly, according to the crystal transition mechanism, the
In contrast, the crystal structures of various polymorphs are crystal structure of cellulose IIII features stacked (110)
characterized by the cellulose molecular chains connected sheets, which are conserved during crystal transitions.
by the intermolecular hydrogen bonds between the polar Against this background, we attempted a different method
groups to form molecular chain sheets. for characterizing cellulose crystal structures. To investigate
In the crystal structure of native cellulose (cellulose Iα whether the molecular chain sheets of the crystal structure
and Iβ), the molecular chain sheets with O–H6∙∙∙O3 inter- of cellulose were stable (structurally conserved), we per-
molecular hydrogen bonds are nearly planar [19, 20]. formed density functional theory (DFT) calculations of
However, in the crystal structure of cellulose II and IIII, molecular chain sheet models isolated from the crystal
molecular chain sheets are corrugated with O–H6∙∙∙O2 structures of four cellulose polymorphs of Iα, Iβ, II, and IIII
intermolecular hydrogen bonds along two directions [32, 36]. The molecular chain sheets in the crystal structure
[21–23]: (010) and (110) in cellulose II and (100) and (110) remained at the potential energy minimum under the crys-
in cellulose IIII. Therefore, the molecular chain sheets can talline packing forces, whereas the molecular chain sheets in
be broadly classified as native or non-native with respect to the isolated state moved away from the minimum point on
hydrogen bonding and sheet shape. In terms of chain the potential surface; thus, subsequent optimization led to
arrangement, parallel molecular chains are accommodated structural changes, as shown in Fig. 2.
in the crystal structure of cellulose I and IIII, whereas Figure 3 depicts the stability of the molecular chain
antiparallel chains are found in the crystal structure of cel- sheets of cellulose crystal polymorphs in terms of defor-
lulose II [24–26]. mation behavior. During DFT optimization, the (110) chain
Molecular dynamics (MD) studies have been performed sheet of cellulose Iα and the (200) chain sheet of cellulose Iβ
on cellulose crystalline fibers in aqueous solutions by var- undergo a right-handed twist with a similar amount of
ious research groups. In the early years of this research field, twisting. In the crystal structures of cellulose Iα and Iβ, the
Yui et al. used MD calculations to show that the crystal molecular chain sheets are structured similarly but stacked
models of native cellulose were deformed through a spon- differently. In the two-way stacked sheet models of native
taneous right-handed twist [27–29]. Indeed, actual micro- cellulose, the Iα (100) and Iβ (110) sheets retain their initial
fibrils of native cellulose also underwent this deformation, structures, whereas the Iα (010) and Iβ (110) sheets undergo
as observed using transmission electron microscopy and complete collapse of the stacked structure of the molecular
atomic force microscopy [30, 31]. In contrast, we found that chains. Consequently, the stacked sheets derived from the Iα
the crystal models of cellulose IIII retained their initial fiber (100) and Iβ (110) planes are the major structural units in the
shape at room temperature, whereas the crystal models of crystal structures of native cellulose. Moreover, the twisting
Atomistic simulations of polysaccharide materials for insights into their crystal structure,. . .

Fig. 1 Conversion of the

molecular chain sheets with the
exchange of intermolecular
hydrogen bonds during the
crystal transition from cellulose
IIII to cellulose I under
hydrothermal conditions.
The schematic diagram below
illustrates the conversion
scheme of the molecular chain
arrangement; here, the boxes
colored in orange refer to
cellulose molecular chains, and
the solid blue lines indicate
intermolecular hydrogen bonds

Fig. 2 Evaluation of the

structural stability of the
molecular chain sheets of the
crystal structures of cellulose.
a Potential energy surfaces of
the molecular chain sheets in
various environments and
b superimposed chain sheets
of the initial (blue) and
optimized (red) models.
Reproduced under the terms of
the Creative Commons CC BY
license from [36]

deformation of cellulose fibers originates from the structural collapsed sheet structure. The structural features of the
stability of the Iα (110) and Iβ (200) planes; these results isolated sheet models reflect those of the parent crystal
confirm that deformation stress is inherent in the crystal models observed in the solvated MD simulations.
structure. These analyses reveal the molecular factors of
deformation observed in the cellulose fibers.
The molecular chains in adjacent (010) and (020) planes Prediction of the cellulose nanotubes
of cellulose II are oppositely oriented to each other. derived from the molecular chain sheets
Accordingly, molecular chains in the (110) plane of cellu-
lose II in the diagonal direction are arranged in alternating During DFT optimization, the molecular chain sheet in the
orientations to produce antiparallel structures. During DFT IIII (100) plane spontaneously transforms into a tube. The
optimization, the II (010) and II (020) molecular chain predicted nanostructure of the cellulose nanotube (CelNT)
sheets undergo twisting in opposite directions, with right- consists of cellulose molecular chains oriented in a right-
and left-handed chirality, respectively, whereas the II (110) handed fourfold helix with one-quarter chain staggering, as
molecular chain sheet experiences significant collapse of its shown in Fig. 4a [37, 38]. According to the construction
initial sheet structure. Consistent with the opposite chirality principle, the tube structure can be infinitely extended with
deformation of the II (010) and II (020) planes, moderate respect to the degree of polymerization and the number of
deformation occurs during solvated MD calculations of the molecular chains. Furthermore, CelNTs are characterized
crystal models of cellulose II. by hydrophobicity owing to the closed structure of
In the case of the two chain sheets constituting the crystal their chain sheet edges resulting from the intermolecular
structure of cellulose IIII, DFT-optimized IIII (110) hydrogen bonds.
chain sheets retain their original structure, whereas the Using the construction principle, we constructed CelNT
DFT-optimized IIII (100) chain sheet forms a tube with a models with 16 cellulose chains, each had a polymerization
 T. Uto

Fig. 3 Projections of the ab base planes of the cellulose crystal

polymorphs and the structural stability of the molecular chain sheets.
Stable and unstable planes are shown in the red and blue boxes,
respectively. The red rotating arrows indicate the chirality of twisting
deformation

degree of 80 glucose residues, and their structural stability

was evaluated in various solvents [37–39]. MD simulations
revealed that the tube structures of the CelNT models col-
lapsed into stacked structures of the cellulose molecular
chains in polar solvents, such as water and ethyl acetate; Fig. 4 a Formation of cellulose nanotubes (CelNTs) from cellulose IIII
however, their tube structures were preserved through the (100) sheets, as predicted by the DFT calculations. b Average structure
continuous exchange of the intermolecular hydrogen bonds of the CelNT model in benzene evaluated by MD calculations. Par-
tially modified with permission from [37], Copyright 2018 Elsevier
in non-polar solvents, such as chloroform, benzene,
and cyclohexane (Fig. 4b). Moreover, benzene and cyclo-
hexane were adsorbed on the surface of the CelNT models, Evaluation of the artificial crystal structures
which stabilized the tube structure. Because benzene and of amylose analog polysaccharides
cycloalkane have a wide range of derivatives, we propose that
they are good solvents for CelNT fabrication. Higher-order structures from natural macromolecules and
The DFT-optimized structure in Fig. 4a is explained by a their analogs formed through molecular interactions
slightly left-handed cellulose strand due to end effects may exhibit new properties and broadens the scope of
caused by short-chain oligomers (decamers) and stronger applications. Kadokawa reported that thermostable α-glucan
hydrogen bonds in vacuum. On the other hand, the MD phosphorylase (GP) isolated from thermotolerant bacteria
structure in Fig. 4b shows the dynamic and structural sta- (Aquifex aeolicus VF5) recognized analog substrates of α-D-
bility with the exchange of hydrogen bonds in benzene. glucose 1-phosphate (Glc-1-P) owing to the weak specificity
If the method established to fabricate CelNTs is dependent of the substrate and, furthermore, catalyzed the glycosyl
on the selected solvent and controlled arrangement of the transfer reaction during polymerization to produce amylose
cellulose molecular chains, then novel nanofibers with vari- analog polysaccharides [10, 40–43]. For example, GP cata-
able diameters can be designed by adjusting the relevant lyzed the enzymatic polymerization of 2-deoxy-α-D-glucose
preparation conditions, enabling the introduction of arbitrary 1-phosphate (dGlc-1-P); dGlc-1-P was produced in situ from
guest molecules. DFT and MD calculations indicate that a 1,2-dideoxy-D-glucose (D-glucal) in the presence of inor-
larger diameter of CelNT correlates to more stable inter- ganic phosphate, with a maltotetraose primer to produce
molecular hydrogen bonds [37, 38]. Similar molecular α(1→4)-linked 2-deoxyglucose chains (2-deoxyamylose).
arrangements can be attained as multiwall structures or Powder X-ray diffraction analysis of 2-deoxyamylose
inclusion complexes with hydrophobic guest molecules, revealed the formation of an artificial crystal structure that
which could potentially enable the formation of a larger dia- was completely different [43] from the well-known crystal
meter tubular structure. The spontaneous formation of tubular structures of the native amylose polymorphs; these native
assemblies has remained speculative due to the limited spa- polymorphs are characterized by intertwined 6-fold left-
tiotemporal scale of the atomistic simulations. Large-scale handed parallel double helices to form O2∙∙∙O3 intramole-
extended ensemble methods in MD simulations can be applied cular and O2∙∙∙O6 intermolecular hydrogen bonds [44, 45].
to search for suitable solvents and supplementary ingredients, Efficient sampling across a wide range of three-
such as templates and guest molecules, in future studies. dimensional structures is needed for polymer modeling.
Atomistic simulations of polysaccharide materials for insights into their crystal structure,. . .

high crystallinity. Because 1-butyl-3-methylimidazolium

chloride (BMIMCl) dissolves cellulose [47], ionic liquids
have attracted attention as solvents to dissolve poly-
saccharides. Although ionic liquids are widely used
to dissolve cellulose [48, 49], few ionic liquids dissolve
chitin, and an example is 1-allyl-3-methylimidazolim
bromide (AMIMBr) [50]. However, few studies have
investigated the detailed dissolution mechanism of
structural polysaccharides. Therefore, we adopted an
MD approach to study the dissolution of cellulose
and chitin crystalline fibers in imidazolium-based ionic
liquids [51–53].
MD simulations of the dissolution of cellulose and chitin
in ionic liquids require highly precise force field parameters.
Thus, we adjusted the charge scale to reproduce the density
and transport properties of ionic liquids [51, 54–56] and to
improve the dihedral angles describing the cellulose chain
conformation at the pyranose ring [57].
Fig. 5 a Anti-parallel double helices of 2-deoxyamylose and MD simulations revealed that ionic liquids penetrate
b hexagonal packing of the helices. Cyan and yellow colors are used in
the individual molecular chains in the double helix. Reprinted with between the molecular chains to cleave the hydrogen
permission from [43], Copyright 2020 Elsevier bonds during cellulose dissolution. Furthermore, ionic
liquids demonstrating excellent solvation, such as 1-allyl-
3-methylimidazolium chloride (AMIMCl) and 1-ethyl-3-
Thus, we evaluated the artificial crystal structure of methylimidazolium chloride (EMIMCl), not only cleaved
2-deoxyamylose using MD simulations and extended hydrogen bonds but also peeled the molecular chains
ensemble methods. Temperature replica-exchange MD from the crystal phase, thereby dispersing the
(T-REMD) simulations represent an extended ensemble chains in solution (Fig. 6). Although cellulose molecular
method in which different temperature conditions are chains were also peeled off by BMIMCl and imidazolium
exchanged among the multiple systems (replicas) to improve acetates (AMIMOAc, BMIMOAc, and EMIMOAc), the
sampling on the time scale of the simulation, as demonstrated cleavage of the intermolecular hydrogen bonds was
for protein folding [46]. Moreover, crystallization from the insufficient owing to the slow uptake of the cations into
chain dispersed state of 2-deoxyamylose has been success- the chains. The MD simulations of the crystal models
fully simulated via T-REMD calculations [43]. revealed that the structures of the cellulose crystalline
T-REMD simulations revealed that the isolated chains of fibers in imidazolium bromide (AMIMBr, BMIMBr, and
2-deoxyamylose spontaneously assemble into double heli- EMIMBr), which could not dissolve cellulose, did not
ces with antiparallel chain polarity (Fig. 5a). In addition, undergo changes.
pyranose rings are stacked in the double helix structure; MD simulations of the dissolution of chitin revealed
these results indicate increased van der Waals and hydro- that chitin molecular chains peeled from the crystal sur-
phobic interactions without O2∙∙∙O3 intramolecular and face, accompanied by the cleavage of intermolecular
O2∙∙∙O6 intermolecular hydrogen bonds owing to the hydrogen bonds and the adsorption of ionic liquids on the
absence of hydroxy groups at the C-2 position. Further- crystal surface (Fig. 7). The experimental dissolution
more, the packing of the double helices into hexagonal of chitin by AMIMBr was remarkable, and the MD
structures accompanies the stacking of pyranose rings as results indicated that Br− contributed to the cleavage
building blocks, and the blocks are separated into hydro- of the NH∙∙∙O=C intermolecular hydrogen bonds invol-
philic and hydrophobic regions (Fig. 5b). ving the acetamide groups by forming anion bridges
(NH∙∙∙Br−∙∙∙HO), whereas AMIM+ prevented the peeled
chains from returning to the crystalline phase. Although
Understanding the dissolution of cellulose the molecular chains of chitin were peeled off by imida-
and chitin crystalline fibers in ionic liquids zolium acetates (AMIMOAc, BMIMOAc, and EMI-
MOAc), the peeled chains occasionally returned to the
Structural polysaccharides, such as cellulose and chitin, crystalline phase. The chitin in imidazolium acetates
exhibit low processability and poor solubility owing to their formed a hydrogen bond network (NH∙∙∙O=C–O−∙∙∙HO)
 T. Uto

Fig. 6 MD structure of the

cellulose crystalline fibers in
1-allyl-3-methylimidazolim
chloride (AMIMCl) and the
dissolution of cellulose
crystalline fibers in ionic liquids.
Partially modified with
permission from [51], Copyright
American Chemical
Society 2018

Fig. 7 Dissolution of the chitin CH3

O OH
crystalline fibers in 1-allyl-3- NH
methylimidazolim bromide chitin HO O
O O
O
O
O N O
(AMIMBr). Partially modified H
OH H
with permission from [52], Br- CH3
Copyright Royal Society of Br- N N
Chemistry 2018 AMIM+

Fig. 8 Relationships between the

experimentally determined R X = Cl
solubilities and predicted N N Br
numbers of intermolecular
hydrogen bonds between the
X AcO
crystalline fibers of cellulose R = CH2CH2CH2CH3 ; BMIM+
(red circles) and chitin (blue +
R = CH2CH CH2 ; AMIM
diamonds) in imidazolium-based +
ionic liquids R = CH2CH3 ; EMIM

with the acetate ions (AcO−). In addition, the MD simu- MD trajectory analyses revealed that the experimentally
lations of the chitin crystal model in various ionic liquids determined solubility and predicted number of inter-
with different counterions, such as imidazolium chloride molecular hydrogen bonds were strongly correlated (Fig. 8)
(AMIMCl, BMIMCl, and EMIMCl), which could not [51, 52]. In this study, we integrated high-throughput MD
dissolve chitin, revealed that the molecular chains were simulation and machine learning to screen for solvents with
not peeled off. high cellulose solvation power. The predicted model was
Atomistic simulations of polysaccharide materials for insights into their crystal structure,. . .

used to generate 3000 chemical analogs of imidazolium- Publisher’s note Springer Nature remains neutral with regard to
jurisdictional claims in published maps and institutional affiliations.
based ionic liquids exhibiting improved solvation (manu-
script in preparation).
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moreover, T-REMD calculations of the formation and self-
assembly of the double helices of amylose analog poly-
saccharides were also performed to overcome the inadequate References
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cellulose Iβ crystal models by molecular dynamics. Carbohydr 49. Wang H, Gurau G, Rogers RD. Ionic liquid processing of cellu-
Res. 2006;341:2521–30. lose. Chem Soc Rev. 2012;41:1519–37.
28. Matthews JF, Skopec CE, Mason PE, Zuccato P, Torget RW, 50. Prasad K, Murakami M, Kaneko Y, Takada A, Nakamura Y,
Sugiyama J, et al. Computer simulation studies of microcrystalline Kadokawa J. Weak gel of chitin with ionic liquid, 1-allyl-3-
cellulose Iβ. Carbohydr Res. 2006;341:138–52. methylimidazolium bromide. Int J Biol Macromol. 2009;45:
29. Yui T, Hayashi S. Molecular dynamics simulations of solvated 221–5.
crystal models of cellulose Iα and IIII. Biomacromolecules. 51. Uto T, Yamamoto K, Kadokawa J. Cellulose crystal dissolution in
2007;8:817–24. imidazolium-based ionic liquids: a theoretical study. J Phys Chem
30. Hanley SJ, Revol JF, Godbout L, Gray DG. Atomic force B. 2018;122:258–66.
microscopy and transmission electron microscopy of cellulose 52. Uto T, Idenoue S, Yamamoto K, Kadokawa J. Understanding
from Micrasterias denticulata; evidence for a chiral helical dissolution process of chitin crystal in ionic liquids: theoretical
microfibril twist. Cellulose. 1997;4:209–20. study. Phys Chem Chem Phys. 2018;20:20669–77.
31. Hirai A, Tsujii Y, Tsuji M, Horii F. AFM observation of band-like 53. Uto T. Theoretical study on dissolution mechanism of chitin
cellulose assemblies produced by Acetobacter xylinum. Bioma- crystal in ionic liquids. Chitin Chitosan Res. 2022;28:16–21.
cromolecules. 2004;5:2079–81. 54. Yoshii K, Uto T, Tachikawa N, Katayama Y. The effects of the
32. Uto T, Mawatari S, Yui T. Theoretical study of the structural position of the ether oxygen atom in pyrrolidinium-based room
stability of molecular chain sheet models of cellulose crystal temperature ionic liquids on their physicochemical properties.
allomorphs. J Phys Chem B. 2014;118:9313–21. Phys Chem Chem Phys. 2020;22:19480–91.
33. Yui T, Okayama N, Hayashi S. Structure conversions of cellulose 55. Yoshii K, Uto T, Onishi T, Kosuga D, Tachikawa N, Katayama
IIII crystal models in solution state: a molecular dynamics study. Y. Ether-functionalized pyrrolidinium-based room temperature
Cellulose. 2010;17:679–91. ionic liquids: physicochemical properties, molecular dynamics,
34. Uto T, Hosoya T, Hayashi S, Yui T. Partial crystalline transfor- and the lithium ion coordination environment. ChemPhysChem.
mation of solvated cellulose IIII crystals, reproduced by theoretical 2021;22:1548–94.
calculations. Cellulose. 2013;20:605–12. 56. Yoshii K, Uto T. Physicochemical properties of pyrrolidinium-
35. Jarvis M. Cellulose stacks up. Nature. 2003;426:611–2. based room temperature ionic liquids with propoxyethyl, ethox-
36. Uto T, Yui T. DFT optimization of isolated molecular chain sheet ypropyl, or (methoxymethoxy)ethyl group. Electrochemistry.
models constituting native cellulose crystal structures. ACS Omega. 2024;92:043007.
2018;3:8050–8. 57. Uto T, Ikeda Y, Sunagawa N, Tajima K, Yao M, Yui T. Molecular
37. Uto T, Kodama Y, Miyata T, Yui T. Molecular dynamics simu- dynamics simulation of cellulose synthase subunit D octamer with
lations of theoretical cellulose nanotube models. Carbohydr cellulose chains from acetic acid bacteria: insight into dynamic
Polym. 2018;190:331–8. behaviors and thermodynamics on substrate recognition. J Chem
38. Uto T, Miyata T, Yui T. Prediction of cellulose nanotube Theory Comput. 2021;17:488–96.
models through density functional theory calculations. Cellulose.
2014;21:87–95.
Atomistic simulations of polysaccharide materials for insights into their crystal structure,. . .

Takuya Uto received his Ph.D. from University of Miyazaki in 2014 under the supervision of Professor Toshifumi Yui.
He was a postdoctoral researcher and a research fellow (PD) of the Japan Society for the Promotion of Science (JSPS) in
the group of Professor Jun-ichi Kadokawa at Kagoshima University. In November 2021, he became an Associate
professor at University of Miyazaki. His research focuses on theoretical and computational chemistry involving structure-
property relationship of biopolymers (polysaccharides and carbohydrate-related enzymes) and electrolytes (ionic liquids)
based on their molecular dynamics behavior.