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Volume And Issue List
Journal of Computer Chemistry, Japan
- Vol.16(2017)
- Vol.15(2016)
- Vol.14(2015)
- Vol.13(2014)
- Vol.12(2013)
- Vol.11(2012)
- Vol.10(2011)
- Vol.9(2010)
- Vol.8(2009)
- Vol.7(2008)
- Vol.6(2007)
- Vol.5(2006)
- Vol.4(2005)
- Vol.3(2004)
- Vol.2(2003)
- Vol.1(2002)

Predecessor

JCPE Journal

Journal of Chemical Software

Journal of Computer Chemistry, Japan Vol. 16(2017) No. 4
Special Issue: Selected Papers from the Annual Spring Meeting 2017

Foreword

[title in Japanese]

Yoshio HONMA

Released: October 18, 2017

p.A27

Letters (Selected Paper)

Theoretical Study of Formulation of Hyperfine Coupling Constant in Four-component Relativistic Framework

Ayaki SUNAGA, Minori ABE, Masahiko HADA

Released: October 18, 2017

p.81-82

We analyze the relativistic effects of the hyperfine coupling constant (HFCC) by using the solutions of the Dirac and Schrödinger equations of Hydrogen-like atoms. We find that the relativistic effects of HFCC of the ground states of the Hydrogen-like atoms (Z = 30, 40) are about 8% and 15%, respectively.

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Harmonic Solvation Model (HSM) for Evaluation of Condensed-Phase Free Energy

Hiromi NAKAI

Released: October 18, 2017

p.83-88

We have proposed a novel quantum chemical model to evaluate condensed-phase thermodynamic properties, that is, the harmonic solvation model (HSM). This paper explains the theoretical background of HSM and the practical procedure to use for the HSM with some sample inputs. Illustrative applications demonstrate the usefulness and accuracy of HSM.

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Approach for Analyzing Protein Binding Sites Using Probe Molecules

Hiroyuki SATO, Azuma MATSUURA

Released: October 18, 2017

p.89-90

A new and efficient approach for analyzing protein-ligand binding sites is proposed using a large number of properly interacting probe molecules with human coagulation factor Xa (fXa). Firstly, the probe molecules are set up to mimic the functional groups of the known ligand RRR, and cover the fXa surface by molecular dynamics (MD) simulation without water. Then, the unit cell is filled with water for following MD simulation to replace weakly binding probe molecules with water. The analyzed probe density explains well the experimental crystal structure of RRR whose terminal pyridine group is placed in the unexpected S4 pocket. This result indicates that the probe density evaluated from this approach has the ability to explain the binding orientation of a ligand.

Analysis of Electron Spin Density Induced by External Static Magnetic Field in Closed-shell Heavy Atomic Systems

Masaya MIYAMOTO, Yuki OYAMA, Masahiko HADA

Released: October 18, 2017

p.91-92

We present a clear equation and a simple display method to analyze theoretically the spin density induced by an external static magnetic field in closed-shell molecules containing heavy atoms (Xe and HI). We showed that the magnitude of the spin density in a heavy-atom-light-atom (HALA) system is proportional to the mixing of the opposite spin orbital caused by the spin-orbit interaction.

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Quantum Chemical Study on the Multi-Electron Transfer of Keggin-Type Polyoxotungstate Anions: The Relation of Redox Potentials to the Bond Valence of µ₄-O-W

Aki TAKAZAKI, Kazuo EDA, Toshiyuki OSAKAI, Takahito NAKAJIMA

Released: October 18, 2017

p.93-95

By selectively investigating the effect of the bond valence using the hypothetical [(PO₄)W₁₂O₃₆]^3– species having various bond valences, we could clearly reveal the origin of the linear dependence of the LUMO energy (or the redox potential) on the bond valence. The LUMO of the Keggin-type polyoxotungstates mainly consists of W 5d. The energy of W 5d as well as of the LUMO goes down as the bond valence becomes large (i.e., as the net electron population on W decreases due to the electron-withdrawing effect of the μ₄-O atoms). This is the origin of the linear dependence of LUMO energy on the bond valence.

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1 - 6 / 6 Articles.

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Volume And Issue List
Journal of Computer Chemistry, Japan

Predecessor

Journal of Computer Chemistry, Japan Vol. 16(2017) No. 4
Special Issue: Selected Papers from the Annual Spring Meeting 2017

Foreword

[title in Japanese]

Letters (Selected Paper)

Theoretical Study of Formulation of Hyperfine Coupling Constant in Four-component Relativistic Framework

Harmonic Solvation Model (HSM) for Evaluation of Condensed-Phase Free Energy

Approach for Analyzing Protein Binding Sites Using Probe Molecules

Analysis of Electron Spin Density Induced by External Static Magnetic Field in Closed-shell Heavy Atomic Systems

Quantum Chemical Study on the Multi-Electron Transfer of Keggin-Type Polyoxotungstate Anions: The Relation of Redox Potentials to the Bond Valence of µ₄-O-W

System Maintenance

Announcement From J-STAGE

Journal Tools

Share this Title

Volume And Issue List Journal of Computer Chemistry, Japan

Predecessor

Journal of Computer Chemistry, Japan Vol. 16(2017) No. 4 Special Issue: Selected Papers from the Annual Spring Meeting 2017

Foreword

[title in Japanese]

Letters (Selected Paper)

Theoretical Study of Formulation of Hyperfine Coupling Constant in Four-component Relativistic Framework

Harmonic Solvation Model (HSM) for Evaluation of Condensed-Phase Free Energy

Approach for Analyzing Protein Binding Sites Using Probe Molecules

Analysis of Electron Spin Density Induced by External Static Magnetic Field in Closed-shell Heavy Atomic Systems

Quantum Chemical Study on the Multi-Electron Transfer of Keggin-Type Polyoxotungstate Anions: The Relation of Redox Potentials to the Bond Valence of µ4-O-W

System Maintenance

Announcement From J-STAGE

Journal Tools

Share this Title

Volume And Issue List
Journal of Computer Chemistry, Japan

Journal of Computer Chemistry, Japan Vol. 16(2017) No. 4
Special Issue: Selected Papers from the Annual Spring Meeting 2017

Quantum Chemical Study on the Multi-Electron Transfer of Keggin-Type Polyoxotungstate Anions: The Relation of Redox Potentials to the Bond Valence of µ₄-O-W