Yasuteru Shigeta

Distribution function in quantal cumulant dynamics.

First-principles molecular dynamics study on the atomistic behavior of His503 in bovine cytochrome c oxidase.

Theoretical insight into stereoselective reaction mechanisms of 2,4-pentanediol-tethered ketene-olefin [2 + 2] cycloaddition.

Protein folding pathways extracted by OFLOOD: Outlier FLOODing method.

Simple, yet powerful methodologies for conformational sampling of proteins.

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

Theoretical study on reaction mechanisms of nitrite reduction by copper nitrite complexes: toward understanding and controlling possible mechanisms of copper nitrite reductase.

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

Catalytic Mechanism of Nitrile Hydratase Subsequent to Cyclic Intermediate Formation: A QM/MM Study.

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

Doubly N-Methylated Porphyrinoids.

Ion-Pairing Crystal Polymorphs of Interlocked [2 + 1]-Type Receptor-Anion Complexes.

Mutations affecting the internal equilibrium of the reaction catalyzed by 6-aminohexanoate-dimer hydrolase.

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

Molecular mechanisms of substrate specificities of uridinecytidine kinase.

Cooperatively Interlocked [2+1]-Type π-System-Anion Complexes.

Efficient Conformational Search Based on Structural Dissimilarity Sampling: Applications for Reproducing Structural Transitions of Proteins.

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

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.

Theoretical analyses on a flipping mechanism of UV-induced DNA damage.

Direct Observation of the Ultrafast Evolution of Open-Shell Biradical in Photochromic Radical Dimer.

Identification of the key interactions in structural transition pathway of FtsZ from Staphylococcus aureus.

Molecular Mechanism of the Reaction Specificity in Threonine Synthase: Importance of the Substrate Conformations.

Structural dissimilarity sampling with dynamically self-guiding selection.

Phototransformative Supramolecular Assembly of Amphiphilic Diarylethenes Realized by a Combination of Photochromism and Lower Critical Solution Temperature Behavior.

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

Assessment of Methodology and Chemical Group Dependences in the Calculation of the pK for Several Chemical Groups.

H-Aggregated π-Systems Based on Disulfide-Linked Dimers of Dipyrrolyldiketone Boron Complexes.

Structural Monitoring of the Onset of Excited-State Aromaticity in a Liquid Crystal Phase.

Self-Avoiding Conformational Sampling Based on Histories of Past Conformational Searches.

The binding structure and affinity of photodamaged duplex DNA with members of the photolyase/cryptochrome family: A computational study.

Molecular association model of PPARα and its new specific and efficient ligand, pemafibrate: Structural basis for SPPARMα.

Programed dynamical ordering in self-organization processes of a nanocube: a molecular dynamics study.

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

Coulomb and CH-π interactions in (6-4) photolyase-DNA complex dominate DNA binding and repair abilities.