重田 育照(シゲタ ヤステル)
- 査読付き学術雑誌・国際会議論文
- Machine learning-based QSAR and LB-PaCS-MD guided design of SARS-CoV-2 main protease inhibitors
Toopradab Borwornlak; Xie Wanting; Duan Lian; Hengphas...
Bioorganic & medicinal chemistry letters/110, 2024-09-15 - Ribosome Tunnel Environment Drives the Formation of α-Helix during Cotranslational Folding
Yasuda Takunori; Morita Rikuri; Shigeta Yasuteru; Hara...
Journal of chemical information and modeling/64(16)/pp.6610-6622, 2024-08-26 - Calcium binding mechanism in TAT rhodopsin
Sugimoto Teppei; Miyagawa Koichi; SHOJI Mitsuo; Kataya...
The Journal of Physical Chemistry Part B/128(29)/pp.7102-7111, 2024-07 - Evaluating solubility, stability, and inclusion complexation of oxyresveratrol with various β-cyclodextrin derivatives using advanced computational techniques and experimental validation
Ali Saba; Aman Aamir; Hengphasatporn Kowit; Oopkaew L...
COMPUTATIONAL BIOLOGY AND CHEMISTRY/112, 2024-10 - Alpha and gamma mangostins inhibit wild-type B SARS-CoV-2 more effectively than the SARS-CoV-2 variants and the major target is unlikely the 3C-like protease
Suroengrit Aphinya; Cao Van; Wilasluck Patcharin; Deet...
HELIYON/10(11), 2024-06-15 - Aggregation of Apo/Glycated Human Serum Albumins and Aptamer-Saturated Graphene Quantum Dot: A Simulation Study
Sittiwanichai Sirin; Archapraditkul Chanya; Japrung De...
BIOCHEMISTRY/63(13)/pp.1697-1707, 2024-06-18 - Prediction of the binding mechanism of a selective DNA methyltransferase 3A inhibitor by molecular simulation
Kudo Genki; Hirao Takumi; Harada Ryuhei; Hirokawa Tak...
Scientific reports/14(1), 2024-06-12 - Development of Integrated Database for Experiments and Simulations
Yamada Issaku; Kimura Naoki; Nomura Takao; Otsuguro S...
YAKUGAKU ZASSHI-JOURNAL OF THE PHARMACEUTICAL SOCIETY OF JAPAN/144(5)/pp.539-543, 2024-04-01 - Preferential Door for Ligand Binding and Unbinding Pathways in Inhibited Human Acetylcholinesterase
Kongkaew Nalinee; Hengphasatporn Kowit; Shigeta Yasute...
JOURNAL OF PHYSICAL CHEMISTRY LETTERS/15(21)/pp.5696-5704, 2024-05-20 - Development of Membrane Permeability Coefficient by Means of Novel Molecular Dynamics Methods
Harada Ryuhei; Mitsuta Yuki; Shigeta Yasuteru
YAKUGAKU ZASSHI-JOURNAL OF THE PHARMACEUTICAL SOCIETY OF JAPAN/144(5)/pp.545-551, 2024-04-01 - Theoretical study on molecular charge populations of 1D π-stacked multimers in neutral and electron oxidation states
Yoshida Wataru; Shigeta Yasuteru; Matsui Hiroshi; Miya...
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN/97(3), 2024-03-01 - Deciphering the Potential of Multidimensional Carbon Materials for Surface-Enhanced Raman Spectroscopy through Density Functional Theory
Tang Xuke; Kishimoto Naoki; Kitahama Yasutaka; You Ti...
JOURNAL OF PHYSICAL CHEMISTRY LETTERS/14(45)/pp.10208-10218, 2023-11-06 - Manipulation of photosynthetic energy transfer by vibrational strong coupling
Dong Jun-Yu; Kitahama Yasutaka; Fujita Takatoshi; Adac...
JOURNAL OF CHEMICAL PHYSICS/160(4), 2024-01-28 - Assessment of the applicability of the LFC/3D-RISM-SCF scheme for pKa prediction in methanol solutions
Fujiki Ryo; Matsui Toru; Shigeta Yasuteru; Yoshida No...
CHEMISTRY LETTERS/53(1), 2024-01 - Combining AI-based Modeling and Flexible Docking for Efficient Refinement of Protein-RNA Complexes using PaCS-MD
Hengphasatporn Kowit; Nitchakan Darai; Harada Ryuhei; ...
PROTEIN SCIENCE/32(12), 2023-12 - Network topology diversification of porous organic salts
Sei Hiroi; Oka Kouki; Hori Yuta; Shigeta Yasuteru; To...
Chemical Science/15(21)/pp.8008-8018, 2024-05-01 - Cocrystalline Matrices for Hyperpolarization at Room Temperature Using Photoexcited Electrons
Inukai Munehiro; Sato Haruki; Miyanishi Koichiro; Nego...
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY/146(21)/pp.14539-14545, 2024-05-29 - Grinding-Induced Water Solubility Exhibited by Mechanochromic Luminescent Supramolecular Fibers
Liu Qiming; Zhang Tianyue; Ikemoto Yuka; Shinozaki Yu...
SMALL/Epub, 2024-03-10 - Site Identification and Next Choice Protocol for Hit-to-Lead Optimization
Kudo Genki; Hirao Takumi; Yoshino Ryunosuke; Shigeta ...
JOURNAL OF CHEMICAL INFORMATION AND MODELING/64(11)/pp.4475-4484, 2024-05-20 - FMO-guided design of darunavir analogs as HIV-1 protease inhibitors
Chuntakaruk Hathaichanok; Hengphasatporn Kowit; Shigeta...
SCIENTIFIC REPORTS/14(1)/p.3639, 2024-02-13 - Origin of Homochirality in Amino Acids Induced by Lyman-α Irradiation in the Early Stage of the Milky Way
Sato Akimasa; Shoji Mitsuo; Watanabe Natsuki; Boero M...
ASTROBIOLOGY/23(10)/pp.1019-1026, 2023-10-01 - Pathological mutations promote proteolysis of mitochondrial tRNA-specific 2-thiouridylase 1 (MTU1) via mitochondrial caseinolytic peptidase (CLPP)
Ahmad Raja Norazireen Raja; Zhang Long-Teng; Morita Ri...
NUCLEIC ACIDS RESEARCH/52(3)/pp.1341-1358, 2024-02-09 - Design of electron-donating group substituted 2-PAM analogs as antidotes for organophosphate insecticide poisoning
Kongkaew Nalinee; Hengphasatporn Kowit; Injongkol Yuwa...
RSC ADVANCES/13(46)/pp.32266-32275, 2023-10-31 - Neutron Crystallography of a Semiquinone Radical Intermediate of Copper Amine Oxidase Reveals a Substrate-Assisted Conformational Change of the Peptidyl Quinone Cofactor
Murakawa Takeshi; Kurihara Kazuo; Shoji Mitsuo; Yano ...
ACS CATALYSIS/13(18)/pp.12403-12413, 2023-09-07 - The 8-bromobaicalein alleviated chikungunya-induced musculoskeletal inflammation and reduced the viral load in healthy adult mice
Cao Van; Loeanurit Naphat; Hengphasatporn Kowit; Haira...
EMERGING MICROBES & INFECTIONS/12(2), 2023-12-08 - さらに表示...
- Machine learning-based QSAR and LB-PaCS-MD guided design of SARS-CoV-2 main protease inhibitors