Toshifumi Yui - My portal

Profile Information

Affiliation: Professor, Engineering educational research section Department of Applied Chemistry, University of Miyazaki

J-GLOBAL ID: 200901080701176822
researchmap Member ID: 5000057049

External link

Research Interests

分子シミュレーション、計算化学、セルロース、多糖類、糖質関連タンパク質、分子認識

Research Areas

Life sciences / Wood science / cellulose, molecular dynamics simulation, polysaccharide, protein
Nanotechnology/Materials / Polymer materials / cellulose, molecular dynamics simulation, polysaccharide, protein

Research History

Jan, 2016 - Present

Professor, Engineering educational research section Department of Applied Chemistry, University of Miyazaki
Apr, 2007 - Dec, 2015

Associate Professor, Faculty of Engineering Department of Appliied Chemistry Living thing material chemical course, University of Miyazaki
Apr, 2001 - Mar, 2007

Associate Professor (as old post name), Faculty of Engineering Department of Appliied Chemistry Living thing material chemical course, University of Miyazaki
Apr, 1999 - Mar, 2001

Associate Professor (as old post name), Faculty of Engineering Department of Appliied Chemistry Function material chemical course, University of Miyazaki
Oct, 2000 - Oct, 2000

助教授, 京都大学木質科学研究所
Apr, 1997 - Mar, 1999

Associate Professor (as old post name), University of Miyazaki
Jun, 1994 - Mar, 1997

Associate Professor (as old post name), University of Miyazaki
Apr, 1995 - Sep, 1996

Associate Professor (as old post name), Faculty of Agriculture Department of Biochemistry and Applied Biosciences, University of Miyazaki
Nov, 1989 - May, 1994

Research Assistant, University of Miyazaki
Jul, 1990 - Jul, 1991

Miyazaki Medical College

Education

- Aug, 1989

Department of Chemistry, College of Environmental Science and Forestry, State University of New York

Awards

Jul, 2014

平成25年度セルロース学会林治助賞, 有限結晶モデル法によるセルロースⅠ型およびⅢⅠ型結晶構造の計算化学研究, セルロース学会

Papers

Extended ensemble molecular dynamics study of cellulose I–ethylenediamine complex crystal models: atomistic picture of desorption behaviors of ethylenediamine

Toshifumi Yui, Takuya Uto

Cellulose, 29(5) 2855-2867, Mar, 2022
Cellulose-synthesizing machinery in bacteria

Kenji Tajima, Tomoya Imai, Toshifumi Yui, Min Yao, Inder Saxena

Cellulose, 29(5) 2755-2777, Oct 1, 2021
Molecular and Crystal Structure of a Chitosan−Zinc Chloride Complex

Toshifumi Yui, Takuya Uto, Kozo Ogawa

Nanomaterials, 11(6) 1407-1407, May 26, 2021
Molecular Dynamics Simulation of Cellulose Synthase Subunit D Octamer with Cellulose Chains from Acetic Acid Bacteria: Insight into Dynamic Behaviors and Thermodynamics on Substrate Recognition

Takuya Uto, Yuki Ikeda, Naoki Sunagawa, Kenji Tajima, Min Yao, Toshifumi Yui

Journal of Chemical Theory and Computation, 17(1) 488-496, Dec 31, 2020 Peer-reviewed
Nanocellulose enriches enantiomers in asymmetric aldol reactions

Naliharifetra Jessica Ranaivoarimanana, Xin Habaki, Takuya Uto, Kyohei Kanomata, Toshifumi Yui, Takuya Kitaoka

RSC Advances, 10(61) 37064-37071, Oct 8, 2020 Peer-reviewed
Development of Supplemental Force Field Parameters for Molecular Mechanics Calculations

Takuya Uto, Toshifumi Yui

Cellulose Communications, 27(1) 28-33, Mar, 2020 InvitedCorresponding author
Molecular Dynamics Simulation of Cellulose I-Ethylenediamine Complex Crystal Models

Takuya Uto, Meguru Minamizaki, Toshifumi Yui

Journal of Physical Chemistry B, 124(1) 134-143, Jan 9, 2020 Peer-reviewed
Docking and molecular dynamics study of the carbohydrate binding module from trichoderma reesei cel7a on the surfaces of the cellulose iii<inf>i</inf> crystal

Toshifumi Yui, Takuya Uto

Journal of Renewable Materials, 8(8) 863-878, 2020 Peer-reviewed
Molecular dynamics simulation of carbohydrates

Toshifumi Yui, Takuya Uto, Daichi Hayakawa, Yukihiro Abe

Cellulose Communications, 26(1) 35-39, Mar, 2019 InvitedCorresponding author
DFT Optimization of Isolated Molecular Chain Sheet Models Constituting Native Cellulose Crystal Structures

Takuya Uto, Toshifumi Yui

ACS Omega, 3(7) 8050-8058, Jul 31, 2018 Peer-reviewed
Molecular dynamics simulations of theoretical cellulose nanotube models

Takuya Uto, Yuta Kodama, Tatsuhiko Miyata, Toshifumi Yui

Carbohydrate Polymers, 190 331-338, Jun 15, 2018 Peer-reviewed
Double helix formation from non-natural amylose analog polysaccharides

Toshifumi Yui, Takuya Uto, Takuya Nakauchida, Kazuya Yamamoto, Jun ichi Kadokawa

Carbohydrate Polymers, 189 184-189, Jun 1, 2018 Peer-reviewed
Structural stability of the molecular chain sheets composing the crystal structures of cellulose allomorphs: A theoretical study

Takuya Uto, Tsutomu Yonekura, Toshifumi Yui

Cellulose Communications, 25(1) 15-19, Mar, 2018 InvitedCorresponding author
Higher Ordered Structure of Cellulose Predicted by Computational Chemistry: Cellulose Nanotube

Takuya Uto, Toshifumi Yui

74(7), Jul, 2017 Peer-reviewedCorresponding author
Theoretical study of the structural stability of molecular chain sheet models of cellulose crystal allomorphs

Takuya Uto, Sho Mawatari, Toshifumi Yui

Journal of Physical Chemistry B, 118(31) 9313-9321, Aug 7, 2014 Peer-reviewed
Prediction of cellulose nanotube models through density functional theory calculations

Takuya Uto, Tatsuhiko Miyata, Toshifumi Yui

Cellulose, 21(1) 87-95, Feb, 2014 Peer-reviewed
Molecular dynamics study of carbohydrate binding module mutants of fungal cellobiohydrolases

Hirohide Shiiba, Sachio Hayashi, Toshifumi Yui

Carbohydrate Research, 374 96-102, Jun 7, 2013 Peer-reviewed
Partial crystalline transformation of solvated cellulose III<inf>I</inf> crystals, reproduced by theoretical calculations

Takuya Uto, Takashi Hosoya, Sachio Hayashi, Toshifumi Yui

Cellulose, 20(2) 605-612, 2013 Peer-reviewed
Molecular simulation study with complex models of the carbohydrate binding module of Cel6A and the cellulose Iα crystal

Hirohide Shiiba, Sachio Hayashi, Toshifumi Yui

Cellulose, 19(3) 635-645, Jun, 2012 Peer-reviewed
Molecular Dynamics Simulation Study with Substrate Recognition of Carbohydrate Binding Module of Cellobiohydrolase to Cellulose Crystal

Yui Toshifumi, Shiiba Hirohide, 2(2) 129-135, Feb, 2012 InvitedLead author
Crystal structure conversions observed in cellulose III#DI#DR crystal models２０１２

Toshifumi Yui

Cellulose Communications, 19(1) 7-11, Jan, 2012 InvitedLead author
Amylose's recognition of chirality in polylactides on formation of inclusion complexes in vine-twining polymerization

Yoshiro Kaneko, Koji Ueno, Toshifumi Yui, Keisuke Nakahara, Jun Ichi Kadokawa

Macromolecular Bioscience, 11(10) 1407-1415, Oct 10, 2011 Peer-reviewed
Molecular cloning and characterization of the nitric oxide synthase gene from kuruma shrimp, Marsupenaeus japonicus

Mari Inada, Tohru Mekata, Raja Sudhakaran, Shogo Okugawa, Tomoya Kono, Amel Mohammed El Asely, Nguyen T.H. Linh, Terutoyo Yoshida, Masahiro Sakai, Toshifumi Yui, Toshiaki Itami

Fish and Shellfish Immunology, 28(4) 701-711, Apr, 2010 Peer-reviewed
Systematic docking study of the carbohydrate binding module protein of Cel7A with the cellulose iα crystal model

Toshifumi Yui, Hirohide Shiiba, Yuya Tsutsumi, Sachio Hayashi, Tatsuhiko Miyata, Fumio Hirata

Journal of Physical Chemistry B, 114(1) 49-58, Jan 14, 2010 Peer-reviewed
Structure conversions of cellulose III<inf>I</inf> crystal models in solution state: A molecular dynamics study

Toshifumi Yui, Naofumi Okayama, Sachio Hayashi

Cellulose, 17(4) 679-691, 2010 Peer-reviewed
Structural stability of the solvated cellulose III<inf>I</inf> crystal models: A molecular dynamics study

Toshofumi Yui, Sachio Hayashi

Cellulose, 16(2) 151-165, 2009 Peer-reviewed
Inhibition of RuBisCO cloned from Thermosynechococcus vulcanus and expressed in Escherichia coli with compounds predicted by Molecular Operation Environment (MOE)

Toshio Iwaki, Kazunori Shiota, Khaled Al-Taweel, Daisuke Kobayashi, Atsushi Kobayashi, Kensaku Suzuki, Toshifumi Yui, Akira Wadano

Journal of Bioscience and Bioengineering, 105(1) 26-33, Jan, 2008 Peer-reviewed
Exhaustive crystal structure search and crystal modeling of β-chitin

Toshifumi Yui, Naoto Taki, Junji Sugiyama, Sachio Hayashi

International Journal of Biological Macromolecules, 40(4) 336-344, Mar 10, 2007 Peer-reviewed
Molecular dynamics simulations of solvated crystal models of cellulose I<inf>α</inf> and III<inf>I</inf>

Toshifumi Yui, Sachio Hayashi

Biomacromolecules, 8(3) 817-824, Mar, 2007 Peer-reviewed
Swelling behavior of the cellulose Iβ crystal models by molecular dynamics

Toshifumi Yui, Shinya Nishimura, Shingo Akiba, Sachio Hayashi

Carbohydrate Research, 341(15) 2521-2530, Nov 6, 2006 Peer-reviewedLead author
Molecular dynamics simulation study of the native cellulose crystal models

Toshifumi Yui

Celulose Communications, 13(1) 12-17, Jan, 2006 InvitedLead authorCorresponding author
Computer modeling of carbohydrate molecules

Toshifumi Yui, Kozo Ogawa

Trends in Glycoscience and Glycotechnology, 17(96) 159-176, Jul, 2005 InvitedLead author
Three D structures of chitosan

Kozo Ogawa, Toshifumi Yui, Kenji Okuyama

International Journal of Biological Macromolecules, 34(1-2) 1-8, Apr, 2004 Peer-reviewed
The directionality of chitin biosynthesis: A revisit

Tomoya Imai, Takeshi Watanabe, Toshifumi Yui, Junji Sugiyama

Biochemical Journal, 374(3) 755-760, Sep 15, 2003 Peer-reviewed
Fourth 3d structure of the chitosan molecule: Conformation of chitosan in its salts with medical organic acids having a phenyl group

Makoto Kawahara, Toshifumi Yui, Kunio Oka, Peter Zugenmaier, Shiho Suzuki, Shinichi Kitamura, Kenji Okuyama, Kozo Ogawa

Bioscience, Biotechnology and Biochemistry, 67(7) 1545-1550, Jan 1, 2003 Peer-reviewed
Dependence of the Mechanical Properties of a Pullulan Film on the Preparation Temperature

Makoto Kawahara, Kiyoshi Mizutani, Shiho Suzuki, Shinichi Kitamura, Harumi Fukada, Toshifumi Yui, Kozo Ogawa

Bioscience, Biotechnology and Biochemistry, 67(4) 893-895, Jan 1, 2003 Peer-reviewed
Directional degradation of β-chitin by chitinase A1 revealed by a novel reducing end labelling technique

Tomoya Imai, Takeshi Watanabe, Toshifumi Yui, Junji Sugiyama

FEBS Letters, 510(3) 201-205, Jan 16, 2002 Peer-reviewed
Crystalline behavior of chitosan organic acid salts

Jumpei Kawada, Toshifumi Yui, Kenji Okuyama, Kozo Ogawa

Bioscience, Biotechnology and Biochemistry, 65(11) 2542-2547, Nov, 2001 Peer-reviewed
Molecular modeling study of highly branching (1→3)-α-D-glucan, a model polysaccharide for cariogenic glucan, using the n-h mapping method

Toshifumi Yui, Kimihiro Goto, Yoshinobu Kawano, Kozo Ogawa

Bioscience, Biotechnology and Biochemistry, 64(1) 52-60, Jan, 2000 Peer-reviewed
Systematic estimates for possible regular helix models of heteropolymeric glucans, elsinan and lichenan, using N-H mapping method

Toshifumi Yui, Yoshinobu Kawano, Kozo Ogawa

Journal of Carbohydrate Chemistry, 19(8) 1075-1081, 2000 Peer-reviewed
Crystalline transformation of chitosan from hydrated to anhydrous polymorph via chitosan monocarboxylic acid salts

Jumpei Kawada, Yasuo Abe, Toshifumi Yui, Kenji Okuyama, Kozo Ogawa

Journal of Carbohydrate Chemistry, 18(5) 559-571, 1999 Peer-reviewed
Semiempirical PM3 quantum mechanics calculations of carbohydrate crystals

Toshifumi Yui, Kiego Miyawaki, Yoshinobu Kawano, Kozo Ogawa

Journal of Carbohydrate Chemistry, 18(8) 905-914, 1999 Peer-reviewed
Viscometry of Curdlan, a Linear (1→3)-β-D-Glucan, in DMSO or Alkaline Solutions

Hiroaki Futatsuyama, Toshifumi Yui, Kozo Ogawa

Bioscience, Biotechnology and Biochemistry, 63(8) 1481-1483, Jan 1, 1999 Peer-reviewed
Crystalline features of chitosan-l- and d-lactic acid salts

Junpei Kawada, Toshifumi Yui, Yasuo Abe, Kozo Ogawa

Bioscience, Biotechnology and Biochemistry, 62(4) 700-704, 1998 Peer-reviewed
Chain conformational analysis of beijeran by n-h map calculations

Toshifumi Yui, Teru Nabekura, Kozo Ogawa

Carbohydrate Research, 304(3-4) 341-345, Nov 28, 1997 Peer-reviewedLead author
An evaluation of crystal structure of mannan I by X-ray powder diffraction and molecular mechanics studies

Toshifumi Yui, Keigo Miyawaki, Mitsunori Yada, Kozo Ogawa

International Journal of Biological Macromolecules, 21(3) 243-250, Oct, 1997 Peer-reviewedLead author
Molecular and crystal structure of hydrated chitosan

Kenji Okuyama, Keiichi Noguchi, Takashi Miyazawa, Toshifumi Yui, Kozo Ogawa

Macromolecules, 30(19) 5849-5855, Sep 22, 1997 Peer-reviewed
X-Ray study of beijeran sodium salts, a new galacturonic acid-containing exo-polysaccharide

Kozo Ogawa, Toshifumi Yui, Kunihiko Nakata, Mariko Kakuta, Akira Misaki

Carbohydrate Research, 300(1) 41-45, May 9, 1997 Peer-reviewed
Conformational Behavior of Chitosan in the Acetate Salt: An X-Ray Study

Atsushi Yamamoto, Junpei Kawada, Toshifumi Yui, Kozo Ogawa

Bioscience, Biotechnology and Biochemistry, 61(7) 1230-1232, 1997 Peer-reviewed
Conformation of curdlan in the trisodium phosphate solution

Kozo Ogawa, Kimihide Omichi, Atsushi Yamamoto, Toshifumi Yui

Nippon Shokuhin Kagaku Kogaku Kaishi, 44(5) 376-379, 1997 Peer-reviewed
X-ray study of chitosan L- and D-ascorbates

Kozo Ogawa, Kunihiko Nakata, Atsushi Yamamoto, Yasunori Nitta, Toshifumi Yui

Chemistry of Materials, 8(9) 2349-2351, Sep, 1996 Peer-reviewed
Chain conformation of deacetylated beijeran calcium salt

Kozo Ogawa, Toshifumi Yui, Kunihiko Nakata, Yasunori Nitta, Mariko Kakuta, Akira Misaki

Bioscience, Biotechnology and Biochemistry, 60(3) 551-553, Jan, 1996 Peer-reviewed
Miniature Crystal Models of the Anhydrous Form of Chitosan

Toshifumi Yui, Tetsuya Ogasawara, Kozo Ogawa

Macromolecules, 28(23) 7957-7958, Nov 1, 1995 Peer-reviewedLead author
Chain conformation of a glucurono-xylo-mannan isolated from fruit body of tremella fuciformis berk

Toshifumi Yui, Mariko Kakuta

Journal of Carbohydrate Chemistry, 14(2) 255-263, Feb 1, 1995 Peer-reviewedLead author
Conformation of an Arabinoxylan Isolated from the Rice Endosperm Cell Wall by X-Ray Diffraction and a Conformational Analysis

Toshifumi Yui, Kiyohisa Imada, Naoto Shibuya, Kozo Ogawa

Bioscience, Biotechnology, and Biochemistry, 59(6) 965-968, 1995 Peer-reviewedLead author
Molecular and Crystal Structure of the Anhydrous Form of Chitosan

Toshifumi Yui, Kiyohisa Imada, Kenji Okuyama, Yutaka Obata, Katsumi Suzuki, Kozo Ogawa

Macromolecules, 27(26) 7601-7605, Dec 1, 1994 Peer-reviewedLead author
Conformational analysis of chitobiose and chitosan

Toshifumi Yui, Hisayoshi Kobayashi, Shinichi Kitamura, Kiyohisa Imada

Biopolymers, 34(2) 203-208, Feb, 1994 Peer-reviewedLead author
Crystalline Features of Streptococcal (l↛3)-α-D-Glucans of Human Saliva

Kozo Ogawa, Toshifumi Yui, Keizo Okamura, Akira Misaki

Bioscience, Biotechnology, and Biochemistry, 58(7) 1326-1327, 1994 Peer-reviewed
Dependence of complex formation of (1→3)-β-D-glucan with congo red on temperature in alkaline solutions

Kozo Ogawa, Takaaki Dohmaru, Toshifumi Yui

Bioscience, Biotechnology and Biochemistry, 58(10) 1870-1872, 1994 Peer-reviewed
Effect of Explosion on the Crystalline Polymorphism of Chitin and Chitosan

Kozo Ogawa, Toshifumi Yui

Bioscience, Biotechnology, and Biochemistry, 58(5) 968-969, 1994 Peer-reviewed
Cloning and sequence analysis of an esterase gene from Pseudomonas sp. KWI-56

Yuji Shimada, Toshihiro Nagao, Akio Sugihara, Taro Iizumi, Toshifumi Yui, Koichi Nakamura, Tetsuro Fukase, Yoshio Tominaga

BBA - Gene Structure and Expression, 1174(1) 79-82, Jul 18, 1993 Peer-reviewed
Conformation of (1→3)-α-D-Glucan Tribenzoate

Kozo Ogawa, Tohru Shibata, Hajime Namikoshi, Toshifumi Yui, Keizo Okamura

Bioscience, Biotechnology, and Biochemistry, 57(10) 1663-1665, 1993 Peer-reviewed
Conformation of Poly((1→3)-α-d-Maltotriose), a Major Part of the Elsinan Molecule, Studied by X-Ray Diffraction Coupled with Conformational Analysis

Kozo Ogawa, Toshifumi Yui, Keizo Okamura, Akira Misaki

Bioscience, Biotechnology and Biochemistry, 57(8) 1338-1340, 1993 Peer-reviewed
X-ray Study of Chitosan-Transition Metal Complexes

Kozo Ogawa, Kunio Oka, Toshifumi Yui

Chemistry of Materials, 5(5) 726-728, 1993 Peer-reviewed
Crystallinity of partially n-acetylated chitosans

Kozo Ogawa, Toshifumi Yui

Bioscience, Biotechnology and Biochemistry, 57(9) 1466-1469, Jan, 1993 Peer-reviewed
Molecular and crystal structure of the regenerated form of (1 → 3)-α-d-mannan

Toshifumi Yui, Kozo Ogawa, Anatole Sarko

Carbohydrate Research, 229(1) 57-74, May 14, 1992 Peer-reviewedLead author
Molecular and crystal structure of konjac glucomannan in the mannan II polymorphic form

Toshifumi Yui, Kozo Ogawa, Anatole Sarko

Carbohydrate Research, 229(1) 41-55, May 14, 1992 Peer-reviewedLead author
Molecular and crystal structure of (1 → 3)-α-d-glucan triacetate

Toshifumi Yui, Anatole Sarko

International Journal of Biological Macromolecules, 14(2) 87-96, Apr, 1992 Peer-reviewedLead author
X-ray diffraction study of glucomannans and their acetates

Kozo Ogawa, Toshifumi Yui, Takashi Mizuno

Agricultural and Biological Chemistry, 55(8) 2105-2111, Aug, 1991 Peer-reviewed
X-Ray diffraction study on (1→3)-α-d-mannan dihydrate

Kozo Ogawa, Toshio Miyanishi, Toshifumi Yui, Chihiro Hara, Tadashi Kiho, Shigeo Ukai, Anatole Sarko

Carbohydrate Research, 148(1) 115-120, Apr, 1986 Peer-reviewed
A New Polymorph of Chitosan

Kozo Ogawa, Shigehiro Hirano, Toshio Miyanishi, Toshifumi Yui, Takehiko Watanabe

Macromolecules, 17(4) 973-975, Apr, 1984 Peer-reviewed
X-ray diffraction data for (1→3)-α-d-glucan triacetate

Kozo Ogawa, Keizo Okamura, Toshifumi Yui, Takehiko Watanabe, Ken'ichi Takeo

Carbohydrate Polymers, 3(4) 287-297, 1983 Peer-reviewed

Misc.

ナノセルロースが不斉決定する有機分子触媒反応の発見

北岡卓也, XIN Habaki, 舘林直子, 古賀大尚, 宇都卓也, 湯井敏文

セルロース学会年次大会講演要旨集, 23rd, 2016
バクテリア由来CeSDの構造,機能解析

村野玲奈, 渡辺耕平, 水野正浩, 宇都卓也, 磯野拓也, 湯井敏文, 天野良彦, YAO Min, 佐藤敏文, 田島健次

セルロース学会年次大会講演要旨集, 23rd, 2016
Molecular dynamics simulation study of the AxCeSD octamer compelxed with cellulose chains

Toshifumi Yui, Takuya Uto, Yuki Ikeda, Kenji Tajima, Min Yao

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 249, Mar, 2015 Peer-reviewed
Directionality of Chitin Biosynthesis

IMAI Tomoya, WATANABE Takeshi, YUI Toshifumi, SUGIYAMA Junji

9(2) 160-161, Jun 1, 2003