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Yukichi Kitamura

Showing results (1-10 of 10) with videos related to

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Journal of Chemical Theory and Computation|January 21, 2021
A Constant-pH Hybrid Monte Carlo Method with a Configuration-Selection Scheme Using the Zero Energy Difference Condition: Elucidation of Molecular Diffusivity Correlated with a pH-Dependent Solvation ShellYukichi Kitamura, Masataka Nagaoka
The Journal of Physical Chemistry. B|January 23, 2016
Efficient Computational Research Protocol to Survey Free Energy Surface for Solution Chemical Reaction in the QM/MM Framework: The FEG-ER Methodology and Its Application to Isomerization Reaction of Glycine in Aqueous SolutionNorio Takenaka, Yukichi Kitamura, Masataka Nagaoka
The Journal of Physical Chemistry. B|November 10, 2021
Chloride Ions Stabilize Human Adult Hemoglobin in the T-State, Competing with Allosteric Interaction of Oxygen MoleculesIkuo Kurisaki, Yume Takahashi, Yukichi Kitamura, et al.
Journal of Chemical Theory and Computation|November 21, 2015
Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in WaterYukichi Kitamura, Norio Takenaka, Yoshiyuki Koyano, et al.
The Journal of Physical Chemistry. B|August 31, 2018
Microscopic Origin of Different Hydration Patterns of para-Nitrophenol and Its Anion: A Study Combining Multiconfigurational Calculations and the Free-Energy Gradient MethodCarlos Bistafa, Yukichi Kitamura, Masataka Nagaoka, et al.
The Journal of Physical Chemistry. B|March 15, 2024
Histidine Protonation States Regulate the State Transition from R State HemoglobinHaruka Yotsuya, Miho Tanaka, Yukichi Kitamura, et al.
The Journal of Chemical Physics|July 19, 2012
An improvement in quantum mechanical description of solute-solvent interactions in condensed systems via the number-adaptive multiscale quantum mechanical/molecular mechanical-molecular dynamics method: application to zwitterionic glycine in aqueous solutionNorio Takenaka, Yukichi Kitamura, Yoshiyuki Koyano, et al.
The Journal of Physical Chemistry. B|July 7, 2025
Frequency Shifts and Noncoincidence Effect of the CN Stretching Modes and the Solvation Structures of Acetonitrile Electrolyte SolutionsMiyu Hirose, Yukichi Kitamura, Hideaki Shirota, et al.
Journal of Chemical Theory and Computation|June 13, 2019
Vibrational Spectroscopy in Solution through Perturbative ab Initio Molecular Dynamics SimulationsCarlos Bistafa, Yukichi Kitamura, Marilia T C Martins-Costa, et al.
Journal of Chemical Theory and Computation|May 10, 2018
Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio PotentialsCarlos Bistafa, Yukichi Kitamura, Marilia T C Martins-Costa, et al.
Pageof 1

Showing results (1-10 of 10) with videos related to

Sort By:
Pageof 1
Journal of Chemical Theory and Computation|January 21, 2021
A Constant-pH Hybrid Monte Carlo Method with a Configuration-Selection Scheme Using the Zero Energy Difference Condition: Elucidation of Molecular Diffusivity Correlated with a pH-Dependent Solvation ShellYukichi Kitamura, Masataka Nagaoka
The Journal of Physical Chemistry. B|January 23, 2016
Efficient Computational Research Protocol to Survey Free Energy Surface for Solution Chemical Reaction in the QM/MM Framework: The FEG-ER Methodology and Its Application to Isomerization Reaction of Glycine in Aqueous SolutionNorio Takenaka, Yukichi Kitamura, Masataka Nagaoka
The Journal of Physical Chemistry. B|November 10, 2021
Chloride Ions Stabilize Human Adult Hemoglobin in the T-State, Competing with Allosteric Interaction of Oxygen MoleculesIkuo Kurisaki, Yume Takahashi, Yukichi Kitamura, et al.
Journal of Chemical Theory and Computation|November 21, 2015
Dual Approach to Vibrational Spectra in Solution: Microscopic Influence of Hydrogen Bonding to the State of Motion of Glycine in WaterYukichi Kitamura, Norio Takenaka, Yoshiyuki Koyano, et al.
The Journal of Physical Chemistry. B|August 31, 2018
Microscopic Origin of Different Hydration Patterns of para-Nitrophenol and Its Anion: A Study Combining Multiconfigurational Calculations and the Free-Energy Gradient MethodCarlos Bistafa, Yukichi Kitamura, Masataka Nagaoka, et al.
The Journal of Physical Chemistry. B|March 15, 2024
Histidine Protonation States Regulate the State Transition from R State HemoglobinHaruka Yotsuya, Miho Tanaka, Yukichi Kitamura, et al.
The Journal of Chemical Physics|July 19, 2012
An improvement in quantum mechanical description of solute-solvent interactions in condensed systems via the number-adaptive multiscale quantum mechanical/molecular mechanical-molecular dynamics method: application to zwitterionic glycine in aqueous solutionNorio Takenaka, Yukichi Kitamura, Yoshiyuki Koyano, et al.
The Journal of Physical Chemistry. B|July 7, 2025
Frequency Shifts and Noncoincidence Effect of the CN Stretching Modes and the Solvation Structures of Acetonitrile Electrolyte SolutionsMiyu Hirose, Yukichi Kitamura, Hideaki Shirota, et al.
Journal of Chemical Theory and Computation|June 13, 2019
Vibrational Spectroscopy in Solution through Perturbative ab Initio Molecular Dynamics SimulationsCarlos Bistafa, Yukichi Kitamura, Marilia T C Martins-Costa, et al.
Journal of Chemical Theory and Computation|May 10, 2018
Cost-Effective Method for Free-Energy Minimization in Complex Systems with Elaborated Ab Initio PotentialsCarlos Bistafa, Yukichi Kitamura, Marilia T C Martins-Costa, et al.
Pageof 1