Yasuteru Shigeta Center for Computational Sciences University of Tsukuba Biography Publications Institution JoVE Articles Yasuteru Shigeta has not added a biography. If you are Yasuteru Shigeta and would like to personalize this page please email our Author Liaison for assistance. Publications Coulomb and CH-π interactions in (6-4) Photolyase-DNA Complex Dominate DNA Binding and Repair Abilities Nucleic Acids Research. May, 2018 | Pubmed ID: 29762762 On-the-Fly Specifications of Reaction Coordinates in Parallel Cascade Selection Molecular Dynamics Accelerate Conformational Transitions of Proteins Journal of Chemical Theory and Computation. May, 2018 | Pubmed ID: 29727581 Programed Dynamical Ordering in Self-organization Processes of a Nanocube: a Molecular Dynamics Study Physical Chemistry Chemical Physics : PCCP. Apr, 2018 | Pubmed ID: 29577159 Molecular Association Model of PPARα and Its New Specific and Efficient Ligand, Pemafibrate: Structural Basis for SPPARMα Biochemical and Biophysical Research Communications. May, 2018 | Pubmed ID: 29567478 The Binding Structure and Affinity of Photodamaged Duplex DNA with Members of the Photolyase/cryptochrome Family: A Computational Study Biophysics and Physicobiology. 2018 | Pubmed ID: 29450111 Self-Avoiding Conformational Sampling Based on Histories of Past Conformational Searches Journal of Chemical Information and Modeling. Dec, 2017 | Pubmed ID: 29111731 Structural Monitoring of the Onset of Excited-State Aromaticity in a Liquid Crystal Phase Journal of the American Chemical Society. 11, 2017 | Pubmed ID: 29037042 H-Aggregated π-Systems Based on Disulfide-Linked Dimers of Dipyrrolyldiketone Boron Complexes The Journal of Organic Chemistry. 10, 2017 | Pubmed ID: 28960078 Assessment of Methodology and Chemical Group Dependences in the Calculation of the PK for Several Chemical Groups Journal of Chemical Theory and Computation. Oct, 2017 | Pubmed ID: 28862859 Temperature-shuffled Parallel Cascade Selection Molecular Dynamics Accelerates the Structural Transitions of Proteins Journal of Computational Chemistry. Dec, 2017 | Pubmed ID: 28861895 Phototransformative Supramolecular Assembly of Amphiphilic Diarylethenes Realized by a Combination of Photochromism and Lower Critical Solution Temperature Behavior Chemistry (Weinheim an Der Bergstrasse, Germany). Oct, 2017 | Pubmed ID: 28696577 Structural Dissimilarity Sampling with Dynamically Self-guiding Selection Journal of Computational Chemistry. Aug, 2017 | Pubmed ID: 28558119 Molecular Mechanism of the Reaction Specificity in Threonine Synthase: Importance of the Substrate Conformations The Journal of Physical Chemistry. B. 06, 2017 | Pubmed ID: 28489381 Identification of the Key Interactions in Structural Transition Pathway of FtsZ from Staphylococcus Aureus Journal of Structural Biology. 05, 2017 | Pubmed ID: 28456664 Direct Observation of the Ultrafast Evolution of Open-Shell Biradical in Photochromic Radical Dimer Journal of the American Chemical Society. 05, 2017 | Pubmed ID: 28440644 Large-scale QM/MM Calculations of the CaMnO Cluster in the S State of the Oxygen Evolving Complex of Photosystem II. Comparison Between Water-inserted and No Water-inserted Structures Faraday Discussions. Jun, 2017 | Pubmed ID: 28276543 Common Folding Processes of Mini-proteins: Partial Formations of Secondary Structures Initiate the Immediate Protein Folding Journal of Computational Chemistry. Apr, 2017 | Pubmed ID: 28192630 Efficient Conformational Search Based on Structural Dissimilarity Sampling: Applications for Reproducing Structural Transitions of Proteins Journal of Chemical Theory and Computation. Mar, 2017 | Pubmed ID: 28170260 Cooperatively Interlocked [2+1]-Type π-System-Anion Complexes Chemistry (Weinheim an Der Bergstrasse, Germany). Mar, 2017 | Pubmed ID: 28087882 Theoretical Analyses on a Flipping Mechanism of UV-induced DNA Damage Biophysics and Physicobiology. 2016 | Pubmed ID: 28409083 Molecular Mechanisms of Substrate Specificities of Uridinecytidine Kinase Biophysics and Physicobiology. 2016 | Pubmed ID: 27924260 Refractive Indices of Organo-metallic and -metalloid Compounds: A Long-range Corrected DFT Study Journal of Computational Chemistry. Dec, 2016 | Pubmed ID: 27709623 Mutations Affecting the Internal Equilibrium of the Reaction Catalyzed by 6-aminohexanoate-dimer Hydrolase FEBS Letters. 09, 2016 | Pubmed ID: 27529542 Ion-Pairing Crystal Polymorphs of Interlocked [2 + 1]-Type Receptor-Anion Complexes The Journal of Organic Chemistry. 09, 2016 | Pubmed ID: 27526079 Doubly N-Methylated Porphyrinoids Organic Letters. Jun, 2016 | Pubmed ID: 27268126 TaBoo SeArch Algorithm with a Modified Inverse Histogram for Reproducing Biologically Relevant Rare Events of Proteins Journal of Chemical Theory and Computation. May, 2016 | Pubmed ID: 27070761 Catalytic Mechanism of Nitrile Hydratase Subsequent to Cyclic Intermediate Formation: A QM/MM Study The Journal of Physical Chemistry. B. Apr, 2016 | Pubmed ID: 27007978 Sparsity-weighted Outlier FLOODing (OFLOOD) Method: Efficient Rare Event Sampling Method Using Sparsity of Distribution Journal of Computational Chemistry. Mar, 2016 | Pubmed ID: 26611770 Theoretical Study on Reaction Mechanisms of Nitrite Reduction by Copper Nitrite Complexes: Toward Understanding and Controlling Possible Mechanisms of Copper Nitrite Reductase The Journal of Physical Chemistry. B. Apr, 2015 | Pubmed ID: 25845517 Enhanced Conformational Sampling Method for Proteins Based on the TaBoo SeArch Algorithm: Application to the Folding of a Mini-protein, Chignolin Journal of Computational Chemistry. Apr, 2015 | Pubmed ID: 25691321 Simple, Yet Powerful Methodologies for Conformational Sampling of Proteins Physical Chemistry Chemical Physics : PCCP. Mar, 2015 | Pubmed ID: 25659594 Protein Folding Pathways Extracted by OFLOOD: Outlier FLOODing Method Journal of Computational Chemistry. Jan, 2015 | Pubmed ID: 25363340 Theoretical Insight into Stereoselective Reaction Mechanisms of 2,4-pentanediol-tethered Ketene-olefin [2 + 2] Cycloaddition The Journal of Physical Chemistry. A. Feb, 2012 | Pubmed ID: 22220552 First-principles Molecular Dynamics Study on the Atomistic Behavior of His503 in Bovine Cytochrome C Oxidase Biochimica Et Biophysica Acta. Oct, 2011 | Pubmed ID: 21565155 Distribution Function in Quantal Cumulant Dynamics The Journal of Chemical Physics. Apr, 2008 | Pubmed ID: 18447414 Новые методы для наблюдения за структурной динамики Photoresponsive жидких кристаллов Masaki Hada1, Shohei Saito2, Ryuma Sato3, Kiyoshi Miyata4, Yasuhiko Hayashi1, Yasuteru Shigeta3, Ken Onda4 1Graduate School of Natural Science and Technology, Okayama University, 2Graduate School of Science, Kyoto University, 3Center for Computational Sciences, University of Tsukuba, 4Graduate School of Science, Kyushu University JoVE 57612 Chemistry
Новые методы для наблюдения за структурной динамики Photoresponsive жидких кристаллов Masaki Hada1, Shohei Saito2, Ryuma Sato3, Kiyoshi Miyata4, Yasuhiko Hayashi1, Yasuteru Shigeta3, Ken Onda4 1Graduate School of Natural Science and Technology, Okayama University, 2Graduate School of Science, Kyoto University, 3Center for Computational Sciences, University of Tsukuba, 4Graduate School of Science, Kyushu University JoVE 57612 Chemistry
