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Analytical Method Using a Scaled Hypersphere Search for High-Dimensional Metadynamics Simulations

Journal of chemical theory and computation, 2020-06, Vol.16 (6), p.3869-3878

2020

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

Journal of chemical theory and computation, 2017-03, Vol.13 (3), p.1411-1423

2017

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Calculation of the permeability coefficients of small molecules through lipid bilayers by free-energy reaction network analysis following the explicit treatment of the internal conformation of the solute

Physical chemistry chemical physics : PCCP, 2022-11, Vol.24 (42), p.267-2682

2022

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

Journal of chemical theory and computation, 2018-06, Vol.14 (6), p.3332-3341

2018

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

Chemical physics letters, 2021-11, Vol.782, p.139003, Article 139003

2021

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Simple, yet powerful methodologies for conformational sampling of proteins

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (9), p.6155-6173

2015

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Tunneling matrix element and tunneling pathways of protein electron transfer calculated with a fragment molecular orbital method

The Journal of chemical physics, 2020-09, Vol.153 (10), p.104104-104104

2020

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How low-resolution structural data predict the conformational changes of a protein: a study on data-driven molecular dynamics simulations

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (26), p.17790-17798

2018

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Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids

The journal of physical chemistry letters, 2023-04, Vol.14 (13), p.3243-3248

2023

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Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II

Chemical physics letters, 2018-04, Vol.698, p.138-146

2018

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Proton Conduction Mechanism for Anhydrous Imidazolium Hydrogen Succinate Based on Local Structures and Molecular Dynamics

The journal of physical chemistry letters, 2021-06, Vol.12 (22), p.5390-5394

2021

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Enhanced Conformational Sampling Method Based on Anomaly Detection Parallel Cascade Selection Molecular Dynamics: ad-PaCS-MD

Journal of chemical theory and computation, 2020-10, Vol.16 (10), p.6716-6725

2020

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Manipulation of photosynthetic energy transfer by vibrational strong coupling

The Journal of chemical physics, 2024-01, Vol.160 (4)

2024

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Specific zinc binding to heliorhodopsin

Physical chemistry chemical physics : PCCP, 2023-01, Vol.25 (4), p.3535-3543

2023

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Photochromic Switching of Diradical Character: Design of Efficient Nonlinear Optical Switches

The journal of physical chemistry letters, 2013-08, Vol.4 (15), p.2418-2422

2013

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Synergetic Effects of Triplet–Triplet Annihilation and Directional Triplet Exciton Migration in Organic Crystals for Photon Upconversion

The journal of physical chemistry letters, 2018-11, Vol.9 (22), p.6638-6643

2018

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

Chemical physics letters, 2015-10, Vol.639, p.269-274

2015

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

The journal of physical chemistry letters, 2019-09, Vol.10 (17), p.4914-4919

2019

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Reaction mechanism of N-cyclopropylglycine oxidation by monomeric sarcosine oxidase

Physical chemistry chemical physics : PCCP, 2020-08, Vol.22 (29), p.16552-16561

2020

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Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives

Chemical physics letters, 2013-10, Vol.585, p.201-206

2013

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An assessment of optimal time scale of conformational resampling for parallel cascade selection molecular dynamics

Molecular simulation, 2018-02, Vol.44 (3), p.206-212

2018

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Fluctuation Flooding Method (FFM) for accelerating conformational transitions of proteins

The Journal of chemical physics, 2014-03, Vol.140 (12), p.125103-125103

2014

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

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (14), p.9115-9122

2018

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Observation of proton-transfer-coupled spin transition by single-crystal neutron-diffraction measurement

Physical chemistry chemical physics : PCCP, 2023-05, Vol.25 (17), p.12394-124

2023

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A theoretical study of the formation of glycine via hydantoin intermediate in outer space environment

Chemical physics letters, 2017-11, Vol.687, p.178-183

2017

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Analytical Method Using a Scaled Hypersphere Search for High-Dimensional Metadynamics Simulations

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

Calculation of the permeability coefficients of small molecules through lipid bilayers by free-energy reaction network analysis following the explicit treatment of the internal conformation of the solute

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

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

Simple, yet powerful methodologies for conformational sampling of proteins

Tunneling matrix element and tunneling pathways of protein electron transfer calculated with a fragment molecular orbital method

How low-resolution structural data predict the conformational changes of a protein: a study on data-driven molecular dynamics simulations

Enantiomeric Excesses of Aminonitrile Precursors Determine the Homochirality of Amino Acids

Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II

Proton Conduction Mechanism for Anhydrous Imidazolium Hydrogen Succinate Based on Local Structures and Molecular Dynamics

Enhanced Conformational Sampling Method Based on Anomaly Detection Parallel Cascade Selection Molecular Dynamics: ad-PaCS-MD

Manipulation of photosynthetic energy transfer by vibrational strong coupling

Specific zinc binding to heliorhodopsin

Photochromic Switching of Diradical Character: Design of Efficient Nonlinear Optical Switches

Synergetic Effects of Triplet–Triplet Annihilation and Directional Triplet Exciton Migration in Organic Crystals for Photon Upconversion

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

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

Reaction mechanism of N-cyclopropylglycine oxidation by monomeric sarcosine oxidase

Non-empirical tuning of CAM-B3LYP functional in time-dependent density functional theory for excitation energies of diarylethene derivatives

An assessment of optimal time scale of conformational resampling for parallel cascade selection molecular dynamics

Fluctuation Flooding Method (FFM) for accelerating conformational transitions of proteins

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

Observation of proton-transfer-coupled spin transition by single-crystal neutron-diffraction measurement

A theoretical study of the formation of glycine via hydantoin intermediate in outer space environment

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