Yasuteru Shigeta

发表

Protein Residue Networks from Energetic and Geometric Data: Are They Identical?

Vladimir Sladek, Hiroaki Tokiwa, Hitoshi Shimano, 2018, Journal of chemical theory and computation.

Sparsity‐weighted outlier FLOODing (OFLOOD) method: Efficient rare event sampling method using sparsity of distribution

Yasuteru Shigeta, Ryuhei Harada, Tomotake Nakamura, 2016, J. Comput. Chem..

Nontargeted Parallel Cascade Selection Molecular Dynamics Based on a Nonredundant Selection Rule for Initial Structures Enhances Conformational Sampling of Proteins

Vladimir Sladek, Yasuteru Shigeta, Ryuhei Harada, 2019, J. Chem. Inf. Model..

Performance of the divide-and-conquer approach used as an initial guess

Hiroaki Umeda, Yasuteru Shigeta, Mitsuo Shoji, 2015 .

An Atomistic Study on Hydrogenation Effects toward Quality Improvement of Program/Erase Cycle of MONOS-Type Memory

Yasuteru Shigeta, Katsumasa Kamiya, Kenji Shiraishi, 2011, IEICE Trans. Electron..

Refractive indices of organo‐metallic and ‐metalloid compounds: A long‐range corrected DFT study

Yasuteru Shigeta, Shintaro Maekawa, Krzysztof Moorthi, 2016, J. Comput. Chem..

Temperature-Shuffled Structural Dissimilarity Sampling Based on a Root-Mean-Square Deviation

Yasuteru Shigeta, Ryuhei Harada, R. Harada, 2018, J. Chem. Inf. Model..

Structural dissimilarity sampling with dynamically self‐guiding selection

Yasuteru Shigeta, Ryuhei Harada, R. Harada, 2017, J. Comput. Chem..

Hybrid Cascade-Type Molecular Dynamics with a Markov State Model for Efficient Free Energy Calculations.

Yasuteru Shigeta, Ryuhei Harada, R. Harada, 2018, Journal of chemical theory and computation.

(Invited) Efficient Guiding Principle of Highly Scalable MONOS-Type Memories

Yasuteru Shigeta, Katsumasa Kamiya, Kenji Shiraishi, 2011 .

Finite‐field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open‐shell singlet molecule in solvents

Yasuteru Shigeta, Takeshi Baba, Ryohei Kishi, 2013, J. Comput. Chem..

Efficient conformational sampling of proteins based on a multi-dimensional TaBoo SeArch algorithm: An application to folding of chignolin in explicit solvent

Yasuteru Shigeta, Ryuhei Harada, Yu Takano, 2015 .

Temperature‐shuffled parallel cascade selection molecular dynamics accelerates the structural transitions of proteins

Yasuteru Shigeta, Ryuhei Harada, R. Harada, 2017, J. Comput. Chem..

On-the-Fly Specifications of Reaction Coordinates in Parallel Cascade Selection Molecular Dynamics Accelerate Conformational Transitions of Proteins.

Yasuteru Shigeta, Ryuhei Harada, 2018, Journal of chemical theory and computation.

On the induced‐fit mechanism of substrate‐enzyme binding structures of nylon‐oligomer hydrolase

Yasuteru Shigeta, Takeshi Baba, Ryuhei Harada, 2014, J. Comput. Chem..

Study on Collective Electron Motion in Si-Nano Dot Floating Gate MOS Capacitor

Tetsuo Endoh, Seiichi Miyazaki, Mitsuhisa Ikeda, 2010, IEICE transactions on electronics.

Common folding processes of mini‐proteins: Partial formations of secondary structures initiate the immediate protein folding

Yasuteru Shigeta, Ryuhei Harada, Yu Takano, 2017, J. Comput. Chem..

Development of an Analysis Toolkit, AnalysisFMO, to Visualize Interaction Energies Generated by Fragment Molecular Orbital Calculations

Takeshi Ishikawa, Vladimir Sladek, Hiroaki Tokiwa, 2018, J. Chem. Inf. Model..

Efficient Conformational Sampling of Collective Motions of Proteins with Principal Component Analysis-Based Parallel Cascade Selection Molecular Dynamics

Yasuteru Shigeta, Ryuhei Harada, Takunori Yasuda, 2020, J. Chem. Inf. Model..

Consistent scheme for computing standard hydrogen electrode and redox potentials

Toru Matsui, Yasuteru Shigeta, Shigeyoshi Sakaki, 2013, J. Comput. Chem..

Protein Dynamics and the Folding Degree

Vladimir Sladek, Yasuteru Shigeta, Ryuhei Harada, 2020, J. Chem. Inf. Model..

Enhanced conformational sampling method for proteins based on the TaBoo SeArch algorithm: Application to the folding of a mini‐protein, chignolin

Yasuteru Shigeta, Ryuhei Harada, Yu Takano, 2015, J. Comput. Chem..

Protein folding pathways extracted by OFLOOD: Outlier FLOODing method

Yasuteru Shigeta, Ryuhei Harada, Tomotake Nakamura, 2015, J. Comput. Chem..

Developments of Rare Event Sampling Methods for Proteins

Yasuteru Shigeta, Ryuhei Harada, Vladimir Sladek, 2019 .

Temperature–pressure shuffling outlier flooding method enhances the conformational sampling of proteins

Yasuteru Shigeta, Ryuhei Harada, Ryunosuke Yoshino, 2019, J. Comput. Chem..

Selection Rules for Outliers in Outlier Flooding Method Regulate Its Conformational Sampling Efficiency

Yasuteru Shigeta, Ryuhei Harada, R. Harada, 2019, J. Chem. Inf. Model..

TaBoo SeArch Algorithm with a Modified Inverse Histogram for Reproducing Biologically Relevant Rare Events of Proteins.

Yasuteru Shigeta, Ryuhei Harada, Yu Takano, 2016, Journal of chemical theory and computation.

Automatic detection of hidden dimensions to obtain appropriate reaction coordinates in the Outlier FLOODing (OFLOOD) method

Yasuteru Shigeta, Ryuhei Harada, Nakamura Tomotake, 2015 .

A post-process to estimate an approximated minimal free energy path based on local centroids

Yasuteru Shigeta, Ryuhei Harada, Rikuri Morita, 2021 .

Why Are Lopinavir and Ritonavir Effective against the Newly Emerged Coronavirus 2019? Atomistic Insights into the Inhibitory Mechanisms

Thanyada Rungrotmongkol, Supot Hannongbua, Yasuteru Shigeta, 2020, Biochemistry.

Influence of Pt complex binding on the guanine-cytosine pair : A theoretical study

Toru Matsui, Yasuteru Shigeta, Kimihiko Hirao, 2006 .

Electronic structures of the Cu2S2 core of the CuA site in cytochrome c oxidase and nitrous oxide reductase

Haruki Nakamura, Yasuteru Shigeta, Yu Takano, 2012 .

Simple, yet powerful methodologies for conformational sampling of proteins.

Yasuteru Shigeta, Ryuhei Harada, R. Harada, 2015, Physical chemistry chemical physics : PCCP.

Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface

Yasuteru Shigeta, Xifan Wu, Mischa Bonn, 2019, The journal of physical chemistry letters.

Chirality-Helicity Equivalence in the S and R Stereoisomers: A Theoretical Insight.

Yasuteru Shigeta, Tianlv Xu, Roya Momen, 2019, Journal of the American Chemical Society.