研究業績

Taichi Kurita, Masahiro Higashi, Joan Gimenez-Dejoz, Seiya Fujita, Hirotaka Uji, Hirofumi Sato, and Keiji Numata*,
“Synthesis of all-peptide-based rotaxane from a proline-containing cyclic peptide,”
Biomacromolecules 2024, 25, 3661−3670.

Yudai Ichikawa, Kanami Sugiyama, Masahiro Higashi, Shuichi Hiraoka, Hirofumi Sato*,
“A coarse-grained analysis on coordination self-assembly of a caged dinuclear palladium complex”
Chem. Lett. 2024, 53, upae099 (5 pages).

Ryo Hayasaka, Hayato Sakai, Masaaki Fuki, Tsubasa Okamoto, Ramsha Khan, Masahiro Higashi, Nikolai V Tkachenko*, Yasuhiro Kobori*, and Taku Hasobe*,
“Torsional motion effect on the multiexciton formation through intramolecular singlet fission in ferrocene-bridged pentacene dimers,”
Angew. Chem. Int. Ed. 2024, e202315747 (11 pages).

Tomokazu Umeyama*, Daizu Mizutani, Yuki Ikeda, W. Ryan Osterloh, Futa Yamamoto, Kosaku Kato, Akira Yamakata*, Masahiro Higashi*, Takumi Urakami, Hirofumi Sato, and Hiroshi Imahori*,
“An emissive charge-transfer excited-state at the well-defined hetero-nanostructure interface of an organic conjugated molecule and two-dimensionalinorganic nanosheet,”
Chem. Sci. 2023, 14, 11914-11923.

Ryoto Oya, Kenji Ota, Masaaki Fuki, Yasuhiro Kobori, Masahiro Higashi, Kazunori Nagao*, and Hirohisa Ohmiya*,
“Biomimetic design of an a-ketoacylphosphoniumbased light-activated oxygenation auxiliary,”
Chem. Sci. 2023, 14, 10488-10493.

Yuta Fujihashi*, Kuniyuki Miwa, Masahiro Higashi, and Akihito Ishizaki*,
“Probing exciton dynamics with spectral selectivity through the use of quantum entangled photons,”
J. Chem. Phys. 2023, 159, 114201 (11 pages).

Yuji Takabayashi, Hirofumi Sato, and Masahiro Higashi*,
“Theoretical analysis of the coordination-state dependency of the excited-state properties and ultrafast relaxation dynamics of bacteriochlorophyll a,”
Chem. Phys. Lett. 2023, 826, 140669 (6 pages).

Sara Suzuki, Soni Aman Govind, Kosuke Imamura, Hideki Yorimitsu, Hiroshi Shinokubo, Masahiro Higashi, and Hirofumi Sato*,
“Unique solvent effect of water in radical cyclization reaction,”
Chem. Phys. Lett. 2023, 826, 140641 (6 pages).

Sara Suzuki, Kosuke Imamura, Kaori Fujii, Yoshifumi Kimura, Yoshihiro Matano, Masahiro Higashi*, and Hirofumi Sato*,
“Theoretical study on counter anion- and solvent-dependent fluorescencequenching mechanism of 2-phenylbenzo[b]phospholium salts,”
J. Mol. Liq. 2023, 382, 121934 (6 pages).

Takayuki Umakoshi*, Takumi Urakami, Haruki Kidoguchi, Keishi Yang, Prabhat Verma, Hirofumi Sato, Masahiro Higashi, and Ikuko Tsukamoto*,
“Raman spectroscopic and DFT study of COA-Cl and its analogs,”
J. Phys. Chem. A 2023, 127, 1849-1856.

Xue Peng, Yuki Hirao, Shunsuke Yabu, Hirofumi Sato, Masahiro Higashi, Takuya Akai, Shigeyuki Masaoka, Harunobu Mitsunuma*, and Motomu Kanai*,
“A catalytic alkylation of ketones via sp3 C–H bond activation,”
J. Org. Chem. 2023, 88, 6333-6346.

Kosuke Imamura, Daisuke Yokogawa, Masahiro Higashi, and Hirofumi Sato*,
“Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solution,”
J. Chem. Phys. 2022, 157, 204105 (10 pages).

Masafumi Sugiyama, Midori Akiyama*, Yuki Yonezawa, Kenji Komaguchi, Masahiro Higashi, Kyoko Nozaki, and Takashi Okazoe,
“Electron in a cube: Synthesis and characterization of perfluorocubane as an electron acceptor,”
Science 2022, 377, 756-759.

Akihiko Takamatsu, Masahiro Higashi, and Hirofumi Sato*,
“Free energy and solvation structure analysis for adsorption of aromatic molecules at Pt(111)/water interface by 3D-RISM theory,”
Chem. Lett. 2022, 51, 791-795.

Kaho Nakatani, Masahiro Higashi, and Hirofumi Sato*,
“Extraction of local spin-coupled states by second quantized operators,”
J. Chem. Phys. 2022, 157, 014112 (11 pages).

Kaho Nakatani, Sho Teshigawara, Yuta Tanahashi, Kento Kasahara, Masahiro Higashi, and Hirofumi Sato*,
“Solvation in nitration of benzene and the valence electronic structure of the Wheland intermediate,”
Phys. Chem. Chem. Phys. 2022, 144, 6566-6574 [Inside Back Cover].

Hiromu Fuse, Yu Irie, Masaaki Fuki, Yasuhiro Kobori, Kosaku Kato, Akira Yamakata, Masahiro Higashi, Harunobu Mitsunuma*, and Motomu Kanai*,
“Identification of a self-photosensitizing hydrogen atom transfer organocatalyst system,”
J. Am. Chem. Soc. 2022, 144, 6566-6574.

Kosuke Imamura, Masahiro Higashi, Yoji Kobayashi, Hiroshi Kageyama, and Hirofumi Sato*,
“Chemical shift of solvated hydride ion: Comparative study with solvated fluoride ion,”
J. Phys. Chem. B 2022, 126, 3090-3098 [Supplementary Cover].

Zhe Zhu, Masahiro Higashi, and Shinji Saito*,
“Excited states of chlorophyll a and b in solution by time-dependent density functional theory,”
J. Chem. Phys. 2022, 156, 124111 (13 pages).

Keiji Naka, Hirofumi Sato, and Masahiro Higashi*,
“Theoretical study of the mechanism of the solvent dependency of ESIPT in HBT,”
Phys. Chem. Chem. Phys. 2021, 23, 20080-20085 [Inside Back Cover].

Minami Kimura, Tadashi Ito, Hirofumi Sato, and Masahiro Higashi*,
“Theoretical study on isomerization of α-acids: A DFT calculation,”
Food Chem. 2021, 364, 130418 (6 pages).

Kaho Nakatani, Masahiro Higashi, Ryoichi Fukuda, and Hirofumi Sato*,
“An analysis of valence electronic structure from a viewpoint of resonance theory: Tautomerization of formamide and diazadiboretidine,”
J. Comput. Chem. 2021, 42, 1662-1669.

Masahiro Higashi*, Naoto Shibata, Suguru Takeno, Tetsuya Satoh, Masahiro Miura, and Hirofumi Sato*,
“A theoretical study of product selectivity in Rhodium-catalyzed oxidative coupling reaction caused by the solvation effect,”
Heterocycles 2021, 103, 952-964.

Hiroshi Nakano*, Masahiro Higashi, and Hirofumi Sato,
“Uniform potential difference scheme to evaluate effective electronic couplings for superexchange electron transfer in donor–bridge–acceptor systems,”
J. Chem. Phys. 2020, 152, 224103 (13 pages).

Kosuke Imamura, Takeshi Yamazaki, Daisuke Yokogawa, Masahiro Higashi, and Hirofumi Sato*,
“Nuclear magnetic shielding of molecule in solution based on reference interaction site model self-consistent field with spatial electron density distribution,”
J. Chem. Phys. 2020, 152, 194102 (11 pages).

Shinji Saito*, Masahiro Higashi, and Graham R. Fleming,
“Site-dependent fluctuations optimize electronic energy transfer in the Fenna−Matthews−Olson protein,”
J. Phys. Chem. B 2019, 123, 9762-9772, 11055 (correction).

Daiki Kuraoku, Tsunaki Yonamine, Genta Koja, Norio Yoshida, Satoru Arimitsu*, and Masahiro Higashi*,
“Effects of water addition on a catalytic fluorination of dienamine,”
Molecules 2019, 24, 3428 (8 pages).

Idam Hermawan, Mikako Higa, Philipus Uli Basa Hutabarat, Takeshi Fujiwara, Kiyotaka Akiyama, Akihiko Kanamoto, Takahiro Haruyama, Nobuyuki Kobayashi, Masahiro Higashi, Shoichiro Suda, and Junichi Tanaka*,
“Kabirimine, a new cyclic imine from an Okinawan dinoflagellate,”
Mar. Drugs 2019, 17, 353 (9 pages).

Tetsunari Kimura, Victor A. Lorenz-Fonfria, Shintaro Douki, Hideyoshi Motoki, Ryuichiro Ishitani, Osamu Nureki, Masahiro Higashi, and Yuji Furutani*,
“Vibrational and molecular properties of Mg2+ binding and ion selectivity in the magnesium channel MgtE,”
J. Phys. Chem. B 2018, 122, 9681-9696.

Yuta Fujihashi, Masahiro Higashi, and Akihito Ishizaki*,
“Intramolecular vibrations complement the robustness of primary charge separation in a dimer model of the Photosystem II reaction center,”
J. Phys. Chem. Lett. 2018, 9, 4921-4929.

Masaki Okuda, Masahiro Higashi, Kaoru Ohta, Shinji Saito, and Keisuke Tominaga*,
“Theoretical investigation on vibrational frequency fluctuations of SCN-derivatized vibrational probe molecule in water,”
Chem. Phys. 2018, 512, 82-87.

Hisao Tsukamoto, Masahiro Higashi, Hideyoshi Motoki, Hiroki Watanabe, Christian Ganser, Koichi Nakajo, Yoshihiro Kubo, Takayuki Uchihashi, and Yuji Furutani*,
“Structural properties determining low K+ affinity of the selectivity filter in the TWIK1 K+ channel,”
J. Biol. Chem. 2018, 293, 6969-6984.

Junji Sone*, Kouta Uematsu, Yuuki Matsufuji, Masato Oshima, Katsumi Yamada, and Masahiro Higashi,
“Analysis of gas phase reaction pathways for InN metal organic vapor phase epitaxy,”
J. Chem. Eng. Japan 2018, 51, 605-608.

Norio Yoshida*, Masahiro Higashi*, Hideyoshi Motoki, and Shun Hirota,
“Theoretical analysis of the domain-swapped dimerization of cytochrome c: An MD and 3D-RISM approach,”
J. Chem. Phys. 2018, 148, 025102 (7 pages).

Peni Ahmadi, Masahiro Higashi, Nicole J. de Voogd, and Junichi Tanaka*,
“Two furanosesterterpenoids from the sponge Luffariella variabilis,”
Mar. Drugs 2017, 15, 249 (8 pages).

Satoru Arimitsu*, Tsunaki Yonamine, and Masahiro Higashi*,
“Cinchona-based primary amine catalyzed a proximal functionalization of dienamines: Asymmetric α‑fluorination of α‑branched enals,”
ACS Catal. 2017, 7, 4736-4740.

Asaka Agena, Satoru Iuchi, and Masahiro Higashi*,
“Theoretical study on photoexcitation dynamics of a bis-diimine Cu(I) complex in solutions,”
Chem. Phys. Lett. 2017, 679, 60-65 [Front Cover].

Idam Hermawan, Atsushi Furuta, Masahiro Higashi, Yoshihisa Fujita, Nobuyoshi Akimitsu, Atsuya Yamashita, Kohji Moriishi, Satoshi Tsuneda, Hidenori Tani, Masamichi Nakakoshi, Masayoshi Tsubuki, Yuji Sekiguchi, Naohiro Noda*, and Junichi Tanaka*,
“Four aromatic sulfates with an inhibitory effect against HCV NS3 helicase from the crinoid Alloeocomatella polycladia,”
Mar. Drugs 2017, 15, 117 (10 pages).

Masaki Okuda, Masahiro Higashi, Kaoru Ohta, Shinji Saito, and Keisuke Tominaga*,
“Vibrational frequency fluctuations of ionic vibrational probe in water: Theoretical study with molecular dynamics simulation,”
Chem. Phys. Lett. 2017, 683, 547-552.

K-jiro Watanabe, Naoki Nakatani*, Akira Nakayama, Masahiro Higashi, and Jun-ya Hasegawa*,
“Spin-blocking effect in CO and H2 binding reactions to molybdenocene and tungstenocene: A theoretical study on the reaction mechanism via minimum energy intersystem-crossing point,”
Inorg. Chem. 2016, 55, 8082-8090.

Yoshiki Toma, Masataka Kunigami, K-jiro Watanabe, Masahiro Higashi*, and Satoru Arimitsu*,
“One-pot synthesis and theoretical calculation for trifluoromethylated pyrrolizidines by 1,3-dipolar cycloaddition with azomethine ylides and β-trifluoromethyl acrylamides,”
J. Fluor. Chem. 2016, 189, 22-32.

Masahiro Higashi* and Shinji Saito*,
“Quantitative evaluation of site energies and their fluctuations of pigments in the Fenna–Matthews–Olson complex with an efficient method for generating a potential energy surface,”
J. Chem. Theory Comput. 2016, 12, 4128-4137.

Shoichi Tanimoto, Masahiro Higashi*, Norio Yoshida*, and Haruyuki Nakano,
“The ion-dependence of carbohydrate binding of CBM36: MD and 3D-RISM study,”
J. Phys.: Condens. Matter 2016, 28, 344005 (8 pages).

Novriyandi Hanif, Anggia Murni, Marie Yamauchi, Masahiro Higashi, and Junichi Tanaka*,
“A new trinor-guaiane sesquiterpene from an Indonesian soft coral Anthelia sp.,”
Nat. Prod. Commun. 2015, 10, 1907-1910.

Masahiro Higashi*, Takahiro Kosugi, Shigehiko Hayashi, and Shinji Saito*,
“Theoretical study on excited states of bacteriochlorophyll a in solutions with density functional assessment,”
J. Phys. Chem. B 2014, 118, 10906-10918.

Tao Yu, Masahiro Higashi, Alessandro Cembran, Jiali Gao, and Donald G. Truhlar*,
“Concerted hydrogen atom and electron transfer mechanism for catalysis by lysine-specific demethylase,”
J. Phys. Chem. B 2013, 117, 8422-8429 [Front Cover].

Masahiro Higashi, Satori Hirai, Motohiro Banno, Kaoru Ohta, Shinji Saito*, and Keisuke Tominaga*,
“Theoretical and experimental studies on vibrational energy relaxation of the CO stretching mode of acetone in alcohol solutions,”
J. Phys. Chem. B 2013, 117, 4723-4731.

Masahiro Higashi and Shinji Saito*,
“Direct simulation of excited-state intramolecular proton transfer and vibrational coherence of 10-hydroxybenzo[h]quinoline in solution,”
J. Phys. Chem. Lett. 2011, 2, 2366-2371.

Masahiro Higashi and Donald G. Truhlar*,
“Efficient approach to reactive molecular dynamics with accurate forces,”
J. Chem. Theory Comput. 2009, 5, 2925-2929.

Masahiro Higashi and Donald G. Truhlar*,
“Combined electrostatically embedded multiconfiguration molecular mechanics and molecular mechanical method: Application to molecular dynamics simulation of a chemical reaction in aqueous solution with hybrid density functional theory,”
J. Chem. Theory Comput. 2008, 4, 1032-1039.

Masahiro Higashi and Donald G. Truhlar*,
“Electrostatically embedded multiconfiguration molecular mechanics based on the combined density functional and molecular mechanical method,”
J. Chem. Theory Comput. 2008, 4, 790-803.

Masahiro Higashi, Shigehiko Hayashi, and Shigeki Kato*,
“Geometry optimization based on linear response free energy with quantum mechanical/molecular mechanical method: Applications to Menshutkin-type and Claisen rearrangement reactions in aqueous solution,”
J. Chem. Phys. 2007, 126, 144503 (10 pages).

Masahiro Higashi, Shigehiko Hayashi, and Shigeki Kato*,
“Transition state determination of enzyme reaction on free energy surface: Application to chorismate mutase,”
Chem. Phys. Lett. 2007, 437, 293-297.

Masahiro Higashi and Shigeki Kato*,
“Theoretical study on electronic and spin structures of [Fe2S2]2+,+ cluster: Reference interaction site model self-consistent field (RISM-SCF) and multireference second-order Møller-Plesset perturbation theory (MRMP) approach,”
J. Phys. Chem. A 2005, 109, 9867-9874.

東　雅大,
「光捕集複合体における光エネルギー伝達機構の理論解析」,
アンサンブル 2024, 26, 182-187.

東　雅大,
「凝縮系における励起状態反応の理論解析」,
フロンティア 2023, 5, 73-80.

Masafumi Sugiyama, Midori Akiyama*, Yuki Yonezawa, Kenji Komaguchi, Masahiro Higashi, Kyoko Nozaki, and Takashi Okazoe,
Literature Coverage “Electron in a cube: Synthesis and characterization of perfluorocubane as an electron acceptor,”
Synform 2023/01, A3-A6.

東　雅大,
「凝縮系の化学反応ポテンシャル関数の開発と応用」,
アンサンブル 2022, 24, 35-41.

Masaki Okuda, Masahiro Higashi, Kaoru Ohta, Shinji Saito, and Keisuke Tominaga*,
“Vibrational frequency fluctuations of ionic and non-ionic vibrational probe molecules in aqueous solutions,” in “Coherent Multidimensional Spectroscopy,”
Editor: Minhaeng Cho, Springer, 2019, 259-285.

Satoru Arimitsu* and Masahiro Higashi*,
“Importance of C-H hydrogen bonding in asymmetric catalysis,” in “Noncovalent Interactions in Catalysis,”
Editors: Kamran T. Mahmudov, Maximilian N. Kopylovich, Maria F. C. Guedes da Silva, and Armando J. L. Pombeiro, Royal Society of Chemistry, 2019, 26-65.

東　雅大,
「光合成タンパク質の光励起状態の高精度モデリング」,
生物物理 2018, 58, 270-274.

根木　秀佳，吉田　紀生*，廣田　俊，東　雅大*,
「シトクロムcの多量体形成に関する理論的研究」,
J. Comput. Chem. Jpn. 2018, 17, 8-13.

Hisashi Okumura*, Masahiro Higashi, Yuichiro Yoshida, Hirofumi Sato, and Ryo Akiyama,
“Theoretical approaches for dynamical ordering of biomolecular systems,”
Biochim. Biophys. Acta Gen. Subj. 2017, 1862, 212-228.

Shigehiko Hayashi*, Yoshihiro Uchida, Taisuke Hasegawa, Masahiro Higashi, Takahiro Kosugi, and Motoshi Kamiya,
“QM/MM geometry optimization on extensive free-energy surfaces examination of enzymatic reactions and design of novel functional properties of proteins,”
Annu. Rev. Phys. Chem. 2017, 68, 135-154.

東　雅大,
「揺らぎを露わに考慮可能な計算手法による凝縮相中の化学反応の解明」,
化学と工業 2015, 68-11, 1040-1041.

東　雅大,
「MM・MD・QM/MM法による生体分子シミュレーション」,
生物工学会誌 2015, 93-9, 547-551.

東　雅大,
「光捕集アンテナにおける励起エネルギー移動メカニズムの解明に関する最近の動向」,
化学と工業 2015, 68-3, 266-267.

東　雅大,
「QM/MM法の発展」,
化学と工業 2014, 67-2, 146.

東　雅大,
「QM/MM 法における線形応答を用いた自由エネルギー計算法の開発」,
アンサンブル 2008, 41, 39-42.