Yasuteru Shigeta
Orcid: 0000-0002-3219-6007
According to our database1,
Yasuteru Shigeta
authored at least 28 papers
between 2011 and 2023.
Collaborative distances:
Collaborative distances:
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Bibliography
2023
Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CL<sup>pro</sup> through Structure-Based Virtual Screening and Experimental Approaches.
J. Chem. Inf. Model., August, 2023
Pocket to concavity: a tool for the refinement of protein-ligand binding site shape from alpha spheres.
Bioinform., April, 2023
Free-Energy Profiles for Membrane Permeation of Compounds Calculated Using Rare-Event Sampling Methods.
J. Chem. Inf. Model., 2023
Efficient screening of protein-ligand complexes in lipid bilayers using LoCoMock score.
J. Comput. Aided Mol. Des., 2023
2022
Protein Structure Validation Derives a Smart Conformational Search in a Physically Relevant Configurational Subspace.
J. Chem. Inf. Model., 2022
Structural Validation by the <i>G</i>-Factor Properly Regulates Boost Potentials Imposed in Conformational Sampling of Proteins.
J. Chem. Inf. Model., 2022
Halogenated Baicalein as a Promising Antiviral Agent toward SARS-CoV-2 Main Protease.
J. Chem. Inf. Model., 2022
Next generation quantum theory of atoms in molecules for the design of emitters exhibiting thermally activated delayed fluorescence with laser irradiation.
J. Comput. Chem., 2022
2020
Efficient Conformational Sampling of Collective Motions of Proteins with Principal Component Analysis-Based Parallel Cascade Selection Molecular Dynamics.
J. Chem. Inf. Model., 2020
2019
Development of an Analysis Toolkit, AnalysisFMO, to Visualize Interaction Energies Generated by Fragment Molecular Orbital Calculations.
J. Chem. Inf. Model., 2019
Nontargeted Parallel Cascade Selection Molecular Dynamics Based on a Nonredundant Selection Rule for Initial Structures Enhances Conformational Sampling of Proteins.
J. Chem. Inf. Model., 2019
Selection Rules for Outliers in Outlier Flooding Method Regulate Its Conformational Sampling Efficiency.
J. Chem. Inf. Model., 2019
Temperature-pressure shuffling outlier flooding method enhances the conformational sampling of proteins.
J. Comput. Chem., 2019
2018
Temperature-Shuffled Structural Dissimilarity Sampling Based on a Root-Mean-Square Deviation.
J. Chem. Inf. Model., 2018
2017
Self-Avoiding Conformational Sampling Based on Histories of Past Conformational Searches.
J. Chem. Inf. Model., December, 2017
Common folding processes of mini-proteins: Partial formations of secondary structures initiate the immediate protein folding.
J. Comput. Chem., 2017
Temperature-shuffled parallel cascade selection molecular dynamics accelerates the structural transitions of proteins.
J. Comput. Chem., 2017
J. Comput. Chem., 2017
2016
Refractive indices of organo-metallic and -metalloid compounds: A long-range corrected DFT study.
J. Comput. Chem., 2016
Sparsity-weighted outlier FLOODing (OFLOOD) method: Efficient rare event sampling method using sparsity of distribution.
J. Comput. Chem., 2016
2015
Enhanced conformational sampling method for proteins based on the TaBoo SeArch algorithm: Application to the folding of a mini-protein, chignolin.
J. Comput. Chem., 2015
J. Comput. Chem., 2015
2014
On the induced-fit mechanism of substrate-enzyme binding structures of nylon-oligomer hydrolase.
J. Comput. Chem., 2014
2013
J. Comput. Chem., 2013
Finite-field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open-shell singlet molecule in solvents.
J. Comput. Chem., 2013
2011
An Atomistic Study on Hydrogenation Effects toward Quality Improvement of Program/Erase Cycle of MONOS-Type Memory.
IEICE Trans. Electron., 2011
IEICE Trans. Electron., 2011