UTO Takuya



Engineering educational research section Department of Applied Chemistry Program


Associate Professor

Laboratory Address


External Link

Degree 【 display / non-display

  • 博士(工学) ( 2014.9   宮崎大学 )

  • 修士(工学) ( 2012.3   宮崎大学 )

  • 学士(教育学) ( 2010.3   宮崎大学 )

Research Interests 【 display / non-display

  • 計算化学

Research Areas 【 display / non-display

  • Nanotechnology/Materials / Fundamental physical chemistry  / 基礎物理化学

  • Nanotechnology/Materials / Polymer chemistry  / 生体高分子化学

  • Informatics / Life, health and medical informatics  / 計算化学

Education 【 display / non-display

  • 宮崎大学大学院   農学工学総合研究科   生物機能応用科学専攻

    2012.4 - 2014.9

  • 宮崎大学大学院   工学研究科   物質環境化学専攻

    2010.4 - 2012.3

  • University of Miyazaki

    2006.4 - 2010.3

Campus Career 【 display / non-display

  • University of Miyazaki   Engineering educational research section   Department of Applied Chemistry Program   Associate Professor

    2021.11 - Now

  • University of Miyazaki   Organization for Promotion of Career Management   Institute for Tenure Track Promotion   Assistant Professor

    2020.01 - 2021.10

  • University of Miyazaki   Tenure Track System Organization   Assistant Professor

    2018.11 - 2019.12

External Career 【 display / non-display

  • 日本学術振興会特別研究員(PD)   鹿児島大学大学院理工学研究科   日本学術振興会特別研究員

    2016.4 - 2018.10

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  • 日本学術振興会特別研究員(PD)   宮崎大学工学部   日本学術振興会特別研究員

    2014.10 - 2016.3

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  • 日本学術振興会特別研究員(DC2)   宮崎大学大学院農学工学総合研究科   日本学術振興会特別研究員

    2014.4 - 2014.9

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Professional Memberships 【 display / non-display

  • アメリカ化学会

  • 日本化学会

  • 高分子学会

  • 繊維学会

  • セルロース学会

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Papers 【 display / non-display

  • Off-axis photoelasticity by anisotropic molecular deformation of uniaxially aligned cellulose nanofiber films Invited Reviewed International journal

    Kojiro Uetani, Takuya Uto

    Carbohydrate Polymer Technologies and Applications   2 ( 25 )   Article number: 100166   2021.12

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    Authorship:Last author, Corresponding author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:Elsevier Ltd.  

    We report the angle dependence of the photoelasticity for unidirectionally aligned films of bacterial cellulose nanofibers (CNFs) by applying the off-axis stress at 0°–90° with respect to the CNF orientation. The photoelastic coefficient was positive when the stress direction was close to the CNF axial direction, and it was negative when the stress was applied close to the lateral direction. The positive to negative photoelasticity was also observed in the off-axis photoelasticity of the cellophane film and in the density functional theory (DFT) calculations for the stretching between two atoms in the cellobiose model. On the other hand, unlike the cellophane film, the CNF film showed a positively and negatively asymmetric photoelasticity of 5 to −10 TPa−1, reflecting the anisotropy of the crystal modulus tensor. We found that the presence or absence of cellulose crystals controls the anisotropy of photoelasticity by constraining the molecular deformation.

    DOI: 10.1016/j.carpta.2021.100166

  • Synthetic zwitterions as efficient non-permeable cryoprotectants Reviewed International journal

    Yui Kato, Takuya Uto, Daisuke Tanaka, Kojiro Ishibashi, Akiko Kobayashi, Masaharu Hazawa, Richard W. Wong, Kazuaki Ninomiya, Kenji Takahashi, Eishu Hirata, Kosuke Kuroda

    Communications Chemistry   4   Article number: 151   2021.10

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    Language:English   Publishing type:Research paper (scientific journal)   Publisher:Nature Research  

    Cryopreservation of cells is necessary for long periods of storage. However, some cell lines cannot be efficiently cryopreserved, even when optimized commercial cryoprotectants are employed. Previously, we found that a low-toxic synthetic zwitterion aqueous solution enabled good cryopreservation. However, this zwitterion solution could not cryopreserve some cells, such as human kidney BOSC cells, with good efficiency. Therefore, details of the cryoprotective effect of the zwitterions and optimization based on its mechanisms are required. Herein, we synthesized 18 zwitterion species and assessed the effects of the physical properties of water/zwitterion mixtures. Non-cell-permeable zwitterions can inhibit ice crystal formation extracellularly via direct interaction with water and intracellularly via dehydration of cells. However, cells that could not be cryopreserved by zwitterions were insufficiently dehydrated in the zwitterion solution. Dimethyl sulfoxide (DMSO) was combined as a cell-permeable cryoprotectant to compensate for the shortcomings of non-cell-permeable zwitterions. The water/zwitterion/DMSO (90/10/15, v/w/w) could cryopreserve different cells, for example freezing-vulnerable K562 and OVMANA cells; yielding ~1.8-fold cell viability compared to the case using a commercial cryoprotectant. Furthermore, molecular dynamics simulation indicated that the zwitterions protected the cell membrane from the collapse induced by DMSO.

    DOI: 10.1038/s42004-021-00588-x

  • Extended ensemble molecular dynamics study of cellulose I–ethylenediamine complex crystal models: Atomistic picture of desorption behaviors of ethylenediamine Invited Reviewed International journal

    Toshifumi Yui, Takuya Uto

    Cellulose   2021.8

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    Authorship:Last author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:Springer Nature  

    Cellulose I crystals swell on exposure to ethylenediamine (EDA) molecules to form a cellulose I–EDA complex, and successive extraction of EDA molecules converts the complex crystalline phase to either original cellulose I or cellulose IIII, depending on the treatment procedure. The present study reports the extended ensemble molecular dynamics (MD) simulation of the cellulose I–EDA complex models. An accelerated MD simulation allows most of the EDA molecules to desorb from the crystal model through a hydrophilic channel between the piles of cellulose chains, one at a time. Migration of a single EDA molecule along the channel is simulated by the adopted steered MD method combined with the umbrella sampling method to evaluate the potential of mean force (PMF) or free energy change on its movement. The PMF continues to increase during the migration of an EDA molecule to give a final PMF value of more than 30 kcal/mol. The PMF profiles are largely lowered by the removal of EDA molecules in the neighboring channels and by the widening of the channel. The former suggests that the EDA desorption cooperates with that in the neighboring channels, and, in the latter case, an EDA migration is efficiently promoted by solvation with water molecules in the expanded channel. We conclude that the atomistic picture of the EDA desorption behaviors observed in the crystal models is applicable to the real crystalline phase.

    DOI: 10.1007/s10570-021-04136-7

    DOI: 10.1007/s10570-021-04136-7

  • Essential requirements of biocompatible cellulose solvents Reviewed International coauthorship International journal

    Tetsuo Komori, Heri Satria, Kyohei Miyamura, Ai Ito, Magoto Kamiya, Ayumi Sumino, Takakazu Onishi, Kazuaki Ninomiya, Kenji Takahashi, Jared L. Anderson, Takuya Uto, Kosuke Kuroda

    ACS Sustainable Chemistry & Engineering   9 ( 35 )   11825 - 11836   2021.8

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    Authorship:Corresponding author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:American Chemical Society (ACS)  

    Energy-efficient bioethanol production from plant biomass is in high demand, and one of the most promising procedures reported to date is one-pot ethanol production, that is, the production of ethanol from biomass in the same reaction pot, such as industrial first-generation bioethanol. This process requires cellulose solvents whose toxicity toward fermentative microorganisms is extremely low. Herein, we have developed a low-toxic zwitterionic cellulose solvent known as 4-(1-(2-(2-methoxyethoxy)ethyl)imidazol-3-io)butyrate (OE2imC3C). OE2imC3C is the only reported solvent that satisfies the following properties: being liquid at mild temperature and having good cellulose dissolution ability and low toxicity, even when including other types of solvents. We here investigated the relationship between the chemical structures and properties by synthesizing 22 zwitterions. Long alkyl- or oligoether chains attached to the cation (cation tails) were necessary to be a liquid. The zwitterions, except for that with an octyl tail, exhibited biocompatibility. Interestingly, the spacers of the zwitterions, alkyl chains between the cations and anions, were expected to be inert, but affected the toxicity. The molecular mechanisms were investigated using molecular dynamics simulations. The zwitterions exhibiting low toxicity scarcely inserted their cation tails into cell membrane and thus did not rupture the cell membrane. Ionic liquids, which have free cations and anions, induced molecular-level disruption of the cell membrane, suggesting that the zwitterion structure is a critical factor for low toxicity. The spacers, which were expected to be inert, shifted the solvent cluster structures in the bulk phase and induced molecular-level disruption of the cell membrane. The requirements for low-toxic cellulose solvents are zwitterionic structures, carboxylate anions, long polar cation tails, and in some cases, short spacers.

    DOI: 10.1021/acssuschemeng.1c03438

  • Ether‐functionalized pyrrolidinium‐based room temperature ionic liquids: Physicochemical properties, molecular dynamics, and the lithium ion coordination environment Reviewed International journal

    Kazuki Yoshii, Takuya Uto, Takakazu Onishi, Daichi Kosuga, Naoki Tachikawa, Yasushi Katayama

    ChemPhysChem   22 ( 15 )   1584 - 1594   2021.7

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    Authorship:Corresponding author   Language:English   Publishing type:Research paper (scientific journal)   Publisher:John Wiley & Sons, Inc.  

    The physicochemical properties of room temperature ionic liquids (RTILs) consisting of bis(trifluoromethanesulfonyl)amide (TFSA−) combined with 1-hexyl-1-methylpyrrolidinium (Pyr1,6+), 1-(butoxymethyl)-1-methylpyrrolidinium (Pyr1,1O4+), 1-(4-methoxybutyl)-1-methyl pyrrolidinium (Pyr1,4O1+), and 1-((2-methoxyethoxy)methyl)-1-methylpyrrolidinium (Pyr1,1O2O1+) were investigated using both experimental and computational approaches. Pyr1,1O2O1TFSA, which contains two ether oxygen atoms, showed the lowest viscosity, and the relationship between its physicochemical properties and the position and number of the ether oxygen atoms was discussed by a careful comparison with Pyr1,1O4TFSA and Pyr1,4O1TFSA. Ab initio calculations revealed the conformational flexibility of the side chain containing the ether oxygen atoms. In addition, molecular dynamics (MD) calculations suggested that the ion distributions have a significant impact on the transport properties. Furthermore, the coordination environments of the Li ions in the RTILs were evaluated using Raman spectroscopy, which was supported by MD calculations using 1000 ion pairs. The presented results will be valuable for the design of functionalized RTILs for various applications.

    DOI: 10.1002/cphc.202100380

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Books 【 display / non-display

  • セルロースナノファイバーの調製、分散・複合化と製品応用


    ㈱技術情報協会  2015.1 

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    Responsible for pages:405-411   Language:Japanese


MISC 【 display / non-display

  • コンピュータシミュレーションによる新規セルロース材料の分子設計


    科研費による研究成果展開;九州・沖縄地方成果事例報告書   127   2017.3

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    Language:Japanese   Publishing type:Article, review, commentary, editorial, etc. (bulletin of university, research institution)  


    Other Link: http://www.mext.go.jp/a_menu/shinkou/hojyo/1372562.htm

Awards 【 display / non-display

  • 2018年度繊維学会奨励賞

    2019.6   公益社団法人 繊維学会   構造多糖材料の結晶構造特性と溶解機構に関する計算化学研究

    宇都 卓也

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    Award type:International academic award (Japan or overseas)  Country:Japan

Grant-in-Aid for Scientific Research 【 display / non-display

  • 糖鎖相互作用の機構解明を目指した新規な分子力場の開発

    Grant number:23K18510  2023.04 - 2026.03

    独立行政法人日本学術振興会  科学研究費補助金  挑戦的研究(萌芽)

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    Authorship:Principal investigator 

  • 木材パルプの解繊度に依存するスペクトル物性の開拓

    Grant number:22H02407  2022.04 - 2025.03

    独立行政法人日本学術振興会  科学研究費補助金  基盤研究(B)

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  • 分子シミュレーションとデータ科学手段の連携による多糖誘導体キラル分離機構の解明

    Grant number:21K05187  2021.04 - 2024.03

    独立行政法人日本学術振興会  科学研究費補助金  基盤研究(C)

    湯井 敏文、

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  • 計算化学とデータ科学の融合による構造多糖材料における界面メカニズムの解明

    Grant number:20K15232  2020.04 - 2023.03

    独立行政法人日本学術振興会  科学研究費補助金  若手研究

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    Authorship:Principal investigator 


  • 糖結合モジュールタンパク質による糖鎖基質認識機構の網羅的解析

    Grant number:17K00409  2017.04 - 2020.03

    科学研究費補助金  基盤研究(C)

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    孤立分子鎖または結晶状態のセルロースやキチン糖鎖基質と可逆的(非触媒的)に結合する糖結合モジュール(CBM)タンパク質を対象とした。CBMは触媒能力を持たないが、触媒ドメインの基質に対するアクセシビリティを向上させる。酵素本体(触媒ドメイン)に基質が活性部位に結合した複合体の場合、結晶構造解析対象となることが多いが、可逆的かつ多様な結合状態が予想されるCBM-糖鎖複合体の結晶構造解析研究例は限られている。本研究は、コンピュータによる分子シミュレーションを手段として、CBMの基質認識機構を明らかにすることを目的とした。CBMは糖鎖に対する結合様式によって、主に不溶・結晶状態の糖鎖に対してCBM表面が認識する様式(Type A)、CBM表面の浅いクレフト上で孤立糖鎖を認識する様式(Type B)、および糖1~2残基程度の糖鎖部分に対してCBM表面が認識する様式(Type C)に分類される。これらの三つの結合様式に対応する複数のCBMをモデル系として選択し、それらCBMと糖鎖基質の複合体構造モデル群を網羅的に求める。得られた複合体モデル群のシミュレーション計算を実施し、基質認識に関わる熱力学量や立体構造を解析する。さらに、CBM表面に対する糖鎖基質の結合・脱離過程や結合クレフト上の基質移動過程等のより大きな構造変化を伴う基質認識過程を、分子シミュレーション計算によって再現する。以上の知見から、CBMが示す可逆的かつ多様な糖鎖基質認識機構の空間的・時間的な全体像を明らかにする。一般に、糖加水分解酵素(セルラーゼ、キチナーゼ等)は、CBMを失うと触媒活性を大きく低下する。本研究の成果は、酵素全体の反応機構に理解に貢献することに加え、加水分解活性や基質認識特性を制御する変異CBM設計へと展開することが期待される。

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Committee Memberships 【 display / non-display

  • 文部科学省科学技術・学術政策研究所   科学技術予測センター専門調査員  


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    Committee type:政府

  • 高分子学会   九州地区高分子若手研究会 幹事  

    2019.4 - 2020.3   

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    Committee type:学協会

  • 繊維学会   繊維学会西部支部 第2回若手講演会 世話人  


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    Committee type:学協会

Social Activities 【 display / non-display

  • 宮崎県理科・化学教育懇談会 役員

    Role(s): Planner, Organizing member

    2019.10.1 - Now