Kazuo Kitaura

Kazuo Kitaura's AcademicInfluence.com Rankings

Kazuo Kitaura

Chemistry

#4795

World Rank

#5886

Historical Rank

Quantum Chemistry

#64

World Rank

#64

Historical Rank

Physical Chemistry

#758

World Rank

#813

Historical Rank

chemistry Degrees

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Chemistry

Kazuo Kitaura's Degrees

PhD Chemistry University of Tokyo
Masters Chemistry University of Tokyo
Bachelors Chemistry University of Tokyo

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Kazuo Kitaura's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation (1976) (1512)
Fragment molecular orbital method: an approximate computational method for large molecules (1999) (981)
Extending the power of quantum chemistry to large systems with the fragment molecular orbital method. (2007) (495)
Fragment molecular orbital method: use of approximate electrostatic potential (2002) (348)
The importance of three-body terms in the fragment molecular orbital method. (2004) (307)
Pair interaction energy decomposition analysis (2007) (302)
Exploring chemistry with the fragment molecular orbital method. (2012) (296)
Fragment molecular orbital method: application to polypeptides (2000) (286)
Pair interaction molecular orbital method: an approximate computational method for molecular interactions (1999) (233)
A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO) (2004) (231)
Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method. (2004) (227)
The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems (2009) (212)
Fragment molecular orbital method: analytical energy gradients (2001) (181)
Cl–π interactions in protein–ligand complexes (2008) (179)
Coupled-cluster theory based upon the fragment molecular-orbital method. (2005) (178)
Large scale MP2 calculations with fragment molecular orbital scheme (2004) (166)
A parallelized integral-direct second-order Møller–Plesset perturbation theory method with a fragment molecular orbital scheme (2004) (144)
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO) (2006) (143)
Cobalt metallacycles. 11. On the transformation of bis(acetylene)cobalt to cobaltacyclopentadiene (1983) (135)
Ab initio quantum mechanical study of the binding energies of human estrogen receptor α with its ligands: An application of fragment molecular orbital method (2005) (119)
Multilayer formulation of the fragment molecular orbital method (FMO). (2005) (115)
The fragment molecular orbital method for geometry optimizations of polypeptides and proteins. (2007) (112)
On the accuracy of the 3-body fragment molecular orbital method (FMO) applied to density functional theory (2004) (109)
Molecular interactions between estrogen receptor and its ligand studied by the ab initio fragment molecular orbital method. (2006) (106)
Multiconfiguration self-consistent-field theory based upon the fragment molecular orbital method. (2005) (103)
Fully analytic energy gradient in the fragment molecular orbital method. (2011) (99)
Energy Decomposition Analysis of Molecular Interactions (1981) (99)
Configuration interaction singles method with multilayer fragment molecular orbital scheme (2005) (96)
Fragment molecular orbital method: application to molecular dynamics simulation, ‘ab initio FMO-MD’ (2003) (96)
Time-dependent density functional theory based upon the fragment molecular orbital method. (2007) (84)
Role of the key mutation in the selective binding of avian and human influenza hemagglutinin to sialosides revealed by quantum-mechanical calculations. (2010) (82)
Energy decomposition analysis in solution based on the fragment molecular orbital method. (2012) (80)
Role of agostic interaction in .beta.-elimination of palladium and nickel complexes. An ab initio MO study (1985) (79)
A configuration analysis for fragment interaction (2005) (77)
Accuracy of the three‐body fragment molecular orbital method applied to Møller–Plesset perturbation theory (2007) (73)
Definition of molecular orbitals in fragment molecular orbital method (2002) (70)
The three-body fragment molecular orbital method for accurate calculations of large systems (2006) (70)
Covalent bond fragmentation suitable to describe solids in the fragment molecular orbital method. (2008) (70)
Geometry Optimization of the Active Site of a Large System with the Fragment Molecular Orbital Method (2011) (66)
Molecular recognition mechanism of FK506 binding protein: An all‐electron fragment molecular orbital study (2007) (63)
Structure-activity relationships of carboline and carbazole derivatives as a novel class of ATP-competitive kinesin spindle protein inhibitors. (2011) (63)
Change in a protein's electronic structure induced by an explicit solvent: An ab initio fragment molecular orbital study of ubiquitin (2007) (61)
Reaction mechanisms of oxidative addition hydrogen + diphosphineplatinum(0) .fwdarw. dihydridodiphosphineplatinum(II) and reductive elimination hydridomethyldiphosphineplatinum(II) .fwdarw. methane + diphosphineplatinum(0). Ab initio MO study (1984) (60)
Time-dependent density functional theory with the multilayer fragment molecular orbital method (2007) (59)
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation (2009) (57)
The effective fragment potential method. An approximate ab initio mo method for large molecules (1983) (55)
Structure and coordinate bonding nature of nickel(0) and copper(I) carbon dioxide complexes. An ab initio molecular orbital study (1982) (55)
Structure-based design of novel potent protein kinase CK2 (CK2) inhibitors with phenyl-azole scaffolds. (2012) (54)
Ab initio NMR chemical shift calculations on proteins using fragment molecular orbitals with electrostatic environment (2007) (54)
All electron quantum chemical calculation of the entire enzyme system confirms a collective catalytic device in the chorismate mutase reaction. (2006) (52)
The use of many-body expansions and geometry optimizations in fragment-based methods. (2014) (52)
CHAPTER 1 – Theoretical development of the fragment molecular orbital (FMO) method (2006) (51)
Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method (2009) (51)
A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications. (2009) (50)
Open-Shell Formulation of the Fragment Molecular Orbital Method. (2010) (49)
Convenient New Synthesis of [7]Circulene† (1996) (49)
Systematic study of the embedding potential description in the fragment molecular orbital method. (2010) (49)
Polarizable continuum model with the fragment molecular orbital‐based time‐dependent density functional theory (2008) (48)
Derivatives of the approximated electrostatic potentials in the fragment molecular orbital method (2009) (47)
Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method. (2011) (47)
Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method. (2012) (46)
Subsystem Analysis for the Fragment Molecular Orbital Method and Its Application to Protein-Ligand Binding in Solution. (2016) (45)
A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin. (2011) (45)
Vibrational Assignments of Lithium Alkyl Carbonate and Lithium Alkoxide in the Infrared Spectra An Ab Initio MO Study (2000) (45)
Importance of the hybrid orbital operator derivative term for the energy gradient in the fragment molecular orbital method (2010) (44)
Fragment-Molecular-Orbital-Method-Based ab Initio NMR Chemical-Shift Calculations for Large Molecular Systems (2010) (43)
CH/π hydrogen bonds play a role in ligand recognition and equilibrium between active and inactive states of the β2 adrenergic receptor: an ab initio fragment molecular orbital (FMO) study. (2011) (41)
Analytic second derivatives of the energy in the fragment molecular orbital method. (2013) (41)
Design of Peptide-based Inhibitors for Human Immunodeficiency Virus Type 1 Strains Resistant to T-20* (2009) (40)
Catalyst-controlled torquoselectivity switch in the 4π ring-opening reaction of 2-amino-2-azetines giving β-substituted α,β-unsaturated amidines. (2011) (40)
Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides. (2013) (40)
Theoretical analysis of the intermolecular interaction effects on the excitation energy of organic pigments: solid state quinacridone. (2008) (39)
Binding of influenza A virus hemagglutinin to the sialoside receptor is not controlled by the homotropic allosteric effect. (2010) (38)
Amide–π interactions between formamide and benzene (2009) (38)
Structural insight into human CK2alpha in complex with the potent inhibitor ellagic acid. (2009) (37)
Simulation Studies of Proton Transfer in N2H7+ Cluster by Classical ab Initio Monte Carlo and Quantum Wave Packet Dynamics (2001) (37)
Pair Interaction Energy Decomposition Analysis for Density Functional Theory and Density-Functional Tight-Binding with an Evaluation of Energy Fluctuations in Molecular Dynamics. (2018) (36)
Importance of CH/π hydrogen bonds in recognition of the core motif in proline‐recognition domains: An Ab initio fragment molecular orbital study (2011) (35)
Transition state of oxidative addition reaction: Pt(PH3)2 + H2 .fwdarw. Pt(H)2(PH3)2 (1981) (35)
Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method (2014) (35)
Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method. (2016) (34)
Reaction paths of carbonyl insertion into the platinum(II)-methyl bond. An MO study (1983) (33)
Simulations of Raman Spectra Using the Fragment Molecular Orbital Method. (2014) (32)
Excited state geometry optimizations by time-dependent density functional theory based on the fragment molecular orbital method (2009) (31)
Unrestricted Hartree-Fock based on the fragment molecular orbital method: energy and its analytic gradient. (2012) (31)
Energy decomposition analysis along the reaction coordinate. Theory and example: F− + HF → [FHF]− (1975) (31)
A new form for intermolecular potential energy functions (1987) (30)
An energy decomposition scheme applicable to strongly interacting systems (1978) (30)
Stereoselective synthesis of 3,6-disubstituted-3,6-dihydropyridin-2-ones as potential diketopiperazine mimetics using organocopper-mediated anti-SN2' reactions and their use in the preparation of low-molecule CXCR4 antagonists. (2006) (30)
Bonding in Ni(PH3)2(C2H4) and Ni(PH3)2(C2H2). Ab initio SCF-MO study (1981) (29)
Fragment molecular orbital study of the binding energy of ligands to the estrogen receptor (2003) (28)
The role of the exchange in the embedding electrostatic potential for the fragment molecular orbital method. (2009) (27)
Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of Blastochloris viridis (2009) (27)
Structural and interaction analysis of helical heparin oligosaccharides with the fragment molecular orbital method (2009) (27)
Ab initio fragment molecular orbital (FMO) method applied to analysis of the ligand-protein interaction in a pheromone-binding protein (2005) (26)
Synthesis of (Z)-alkene and (E)-fluoroalkene-containing diketopiperazine mimetics utilizing organocopper-mediated reduction-alkylation and diastereoselectivity examination using DFT calculations. (2006) (25)
Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method. (2015) (25)
Substituent Effect on Organotin Tp* Compounds as the Tp* Reagent for the Preparation of Mono Tp* Complexes of Group 4—6 Metals (Tp* = Tris(3,5-dimethylpyrazol-1-yl)hydroborate) (2000) (25)
Ab initio MO study of nickel(0) complexes: stereochemistry of Ni(PH3)2L (L = H2CO or (CO)2) and comparison of coordinate bonds of various ligands (1983) (25)
Analytic gradient for the embedding potential with approximations in the fragment molecular orbital method (2012) (24)
A detailed thermodynamic profile of cyclopentyl and isopropyl derivatives binding to CK2 kinase (2011) (23)
Theoretical study on the stability and the structure (1978) (23)
Mathematical Formulation of the Fragment Molecular Orbital Method (2011) (23)
Total energies of molecules with the local density functional approximation and gaussian basis sets (1979) (22)
Analytic gradient and molecular dynamics simulations using the fragment molecular orbital method combined with effective potentials (2012) (22)
Efficient vibrational analysis for unrestricted Hartree–Fock based on the fragment molecular orbital method (2014) (21)
Theoretical study on binding enthalpies and populations of isomers of aquated chloride (Cl-(H2O)n) clusters at room temperature (1993) (21)
Energy gradient with the effective core potential approximation in the ab initio mo method and its application to the structure of Pt(H)2(PH3)2 (1981) (21)
An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method. (2012) (21)
A molecular orbital study on the zinc-water-glu 270 system in carboxypeptidase A. (1981) (21)
Theoretical Study of Structure and Thermodynamic Properties of Liquid Hydrogen Fluoride (1992) (20)
Cluster hydration model for binding energy calculations of protein-ligand complexes. (2009) (20)
Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems. (2014) (19)
Octahedral point-charge model and its application to fragment molecular orbital calculations of chemical shifts (2014) (19)
Structure of human protein kinase CK2 alpha 2 with a potent indazole-derivative inhibitor. (2009) (19)
The reaction mechanism of sarcosine oxidase elucidated using FMO and QM/MM methods. (2017) (18)
Analysis of solute-solvent interactions in the fragment molecular orbital method interfaced with effective fragment potentials: theory and application to a solvated griffithsin-carbohydrate complex. (2012) (18)
Photosensitized Oxygenation of Twisted 1,3-Dienes: Abnormally Higher Reactivity of Vinyl Hydrogen Rather than Allyl Hydrogen toward Singlet Oxygen (1998) (17)
Efficient molecular dynamics simulations of multiple radical center systems based on the fragment molecular orbital method. (2014) (17)
Ab initio fragment molecular orbital study of ligand binding to human progesterone receptor ligand-binding domain (2008) (17)
Many-body expansion of the Fock matrix in the fragment molecular orbital method. (2017) (16)
Full Electron Calculation Beyond 20,000 Atoms: Ground Electronic State of Photosynthetic Proteins (2005) (16)
X-ray crystallographic study of an HIV-1 fusion inhibitor with the gp41 S138A substitution. (2009) (16)
An application of RPA theory to conjugated systems in the excited states (1973) (15)
A MO-theoretical study of the hydrogen bond in (HCOOH)2, (HCONH2)2 and (B(OH)3)2 (1978) (15)
Theoretical Background of the Fragment Molecular Orbital (FMO) Method and Its Implementation in GAMESS (2009) (15)
The electronic structure of nickel carbide (1982) (15)
Derivatives of the approximated electrostatic potentials in unrestricted Hartree–Fock based on the fragment molecular orbital method and an application to polymer radicals (2014) (14)
Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method. (2015) (14)
Identification of protein kinase CK2 inhibitors using solvent dipole ordering virtual screening. (2015) (14)
Quantum chemistry literature data base supplement 5 bibliography of ab initio calculations for 1985 (1986) (13)
Abnormally high reactivity of the vinyl hydrogen toward singlet oxygen in twisted 1,3-diene (1996) (13)
Extension of the fragment molecular orbital method to treat large open-shell systems in solution (2015) (11)
Calculation of packing structure of methanol solid using ab initio lattice energy at the MP2 level (2003) (11)
Modeling and Visualization for the Fragment Molecular Orbital Method with the Graphical User Interface FU, and Analyses of Protein-Ligand Binding (2017) (11)
Group molecular orbital approach to solve the Huzinaga subsystem self-consistent-field equations. (2017) (10)
Partial structure analysis of conjugated systems I (1986) (10)
Quantum chemistry literature data base supplement 7 bibliography of ab initio calculation for 1987 : The quantum chemistry group: (1988) (10)
A study of GABA and its analogues using the molecular orbital method (1993) (9)
Calorimetric and molecular orbital studies of hydrogen bonding between hydrogen fluoride and cyclic ethers (1978) (9)
Binding affinity prediction of non-peptide inhibitors of HIV-1 protease using COMBINE model introduced from peptide inhibitors. (2006) (9)
Potential Energy Surfaces of Chemical Reactions (1983) (9)
Computational Procedure of Lattice Energy Using the Ab Initio MO Method (2003) (9)
An MO study of methylenimine in the lowest excited state. Comparison with CH2CH2, NHNH and CH2O (1979) (9)
The potential energy function for a ligand substitution reaction of square‐planar platinum (II) complex in water: The important role of three‐body effect (1995) (8)
Theoretical Background of the Fragment Molecular Orbital (FMO) Method and Its Implementation in GAMESS (2009) (8)
The Effective π-Electron Hamiltonian for the Excited State. The Effect of Σ-Π Interaction (1977) (8)
Molecular orbital study of photosynthetic water decomposition (1980) (7)
Monte Carlo Simulation of Liquid Water and an Evaluation of Thermodynamic Properties (1991) (6)
Potential energy surface for the ligand substitution reaction of the square-planar platinum(II) complex. Essential role of the repulsive three-body effect (1994) (6)
A procedure to generate ab initio intermolecular potential function (1995) (6)
A comparative study ofab-initio effective core potential and all-electron calculations for molecular structures and transition states (1981) (5)
Crystal structure of catalytic subunit of human protein kinase CK2alpha prime with a potent indazole-derivative inhibitor (2009) (5)
An AB initio SCF MO CI study of the n → π* transition of methylenimine (1978) (5)
Ab initio MO based lattice energy for molecular crystals: packing structure of electron donor–acceptor (EDA) complex H3N–BF3 (2003) (4)
Fragment Molecular Orbital Simulations of Organic Charge Transport Materials : A Feasibility Study (2015) (4)
The Effect of Σ-Π Interaction on the Electronic Structure of Molecules in the Excited States. II. Oscillator Strength (1978) (4)
The Fragment Molecular Orbital–Based Time- Dependent Density Functional Theory for Excited States in Large Systems (2009) (4)
An application of RPA theory to conjugated systems in the excited states (1973) (4)
Ligand shape emerges in solvent dipole ordering region at ligand binding site of protein (2009) (4)
Melting phenomena of Cl− (H2O)2 clusters (1994) (3)
Detailed Electronic Structure Studies Revealing the Nature of Protein–Ligand Binding (2009) (3)
Monte Carlo Simulation of Liquid Ammonia and an Evaluation of the Thermodynamic Properties. The Comparative Study of NH3, H2O, and HF (1994) (3)
Publisher’s Note: “Coupled-cluster theory based upon the fragment molecular-orbital method” [J. Chem. Phys. 123, 134103 (2005)] (2006) (2)
Binding Free Energy Calculations of Adenosine Deaminase Inhibitor and the Effect of Methyl Substitution in Inhibitors (2009) (2)
Role of Agostic Interaction in β‐Elimination of Pd and Ni Complexes. (1986) (2)
On the question of steric repulsion versus noncovalent attractive interactions in chiral phosphoric acid catalyzed asymmetric reactions. (2021) (2)
Structures of Cl−CH3Cl(H2O)n (n=0, 1, 2) cluster at room temperature from Monte Carlo samplings using the ab initio MO method (1999) (2)
Increased Efficiency of Parallel Calculations of Fragment Molecular Orbitals by Using Fine-Grained Parallelization on a HITACHI SR8000 Supercomputer (2001) (1)
A comparative study ofab-initio effective core potential and all-electron calculations for molecular structures and transition states (1981) (1)
Molecular Recognition and Self-Regulation (1998) (1)
SDOVS: A solvent dipole ordering‐based method for virtual screening (2010) (1)
REACTION MECHANISMS OF OXIDATIVE ADDITION HYDROGEN + DIPHOSPHINEPLATINUM(0) → DIHYDRIDODIPHOSPHINEPLATINUM(II) AND REDUCTIVE ELIMINATION HYDRIDOMETHYLDIPHOSPHINEPLATINUM(II) → METHANE + DIPHOSPHINEPLATINUM(0). AB INITIO MO STUDY (1985) (1)
A Study on Gamma‐Aminobutyric Acid (GABA) and Its Analogues by Using Molecular Orbital Methods: On Epileptogenicity of New Quinolones (1993) (1)
[Large scale quantum chemical calculation for drug discovery]. (2011) (1)
An analysis of VB structures in MO wave functions I (1994) (1)
Improvement, Parallelization and Performance Evaluation of Routines for Electron Repulsion Integrals in Fragment Molecular Orbital Method Program ABINIT-MP (2001) (0)
P-320 EXPLORATION FOR NEW ANTI-HIV LEADS INHIBITING NUCLEAR EXPORT OF REV PROTEIN (2006) (0)
Crystal structure of human CK2 alpha in complex with ellagic acid (2008) (0)
Large-Scale Quantum Chemical Calculation for Drug Discovery (2011) (0)
Ionic Dynamics of Alkali Chloride Systems in the Supercooled and Glassy States: Analyses of Inherent Structures (1996) (0)
2P399 Solvation and interaction energy decomposition analysis of proteins from thefirst principles(45. Electronic structure,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006) (2006) (0)
Convenient New Synthesis of (7)Circulene. (1996) (0)
3P134 Ab initio fragment MO calculations of whole protein-ligand complexes: FK506 binding protein with high affinity ligands (2005) (0)
I Department of Theoretical Studies I-A Theoretical Study and Design of New Bonding , Structures , and Reactions (0)
A MO-theoretical study of the hydrogen bond in (HCOOH) 2 , (HCONH 2 ) 2 (1978) (0)
Abnormally High Reactivity of the Vinyl Hydrogen Toward Singlet Oxygen in a Twisted 1,3-Diene. (1997) (0)
Structure of the catalytic subunit of human protein kinase CK2alpha prime with a potent inhibitor (2008) (0)
An approach for producing a CK2alpha inhibitor using X-ray, calculation and ITC (2009) (0)
Structure and implement for supporting heat insulating material (2003) (0)
Application of the Fragment Molecular Orbital Method to Organic Charge Transport Materials in Xerography: A Feasibility Study and a Charge Mobility Analysis (2021) (0)
1P130 Prediction of IR spectra by normal mode analysis based on the Fragment Molecular Orbital (FMO) method(06.Electronic state,Poster,The 51st Annual Meeting of the Biophysical Society of Japan) (2013) (0)
Molecular orbital calculation of GABA and analogues (1989) (0)
Reaction mechanisms of oxidative addition [H2+Pt0(PH3)2→PtII(H)2(PH3)2] and reductive elimination [PtII(H)(CH3)(PH3)2→CH4+Pt0(PH3)2. Ab initio MO study (1984) (0)
Detailed Electronic Structure Studies Revealing the Nature of Protein‚ÄìLigand Binding (2009) (0)
Theoretical study of geometry and molecular recognition mechanism of Casein Kinase 2 ( CK 2 ) with the FMO-MP 2 method (2008) (0)
1B0900 Development of a quantum simulation algorithm based on the fragment MO method (2002) (0)
Photography of a feature "Gozilla 2000"; Interview to the Director of Photography, Yudai Kato (2000) (0)
Satellite broadcast receiver for processing both QPSK modulated signals and FM signals (1996) (0)
Synthesis of a CXCR4 Antagonist (2006) (0)
Quantum chemistryliterature data base supplement 8 (1989) (0)
2P417 Prediction of hydrogen-bonding sites between Protein and Ligand by Molecular Dynamics Simulation(46. Water and bio-molecule,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006) (2006) (0)
1P043 Theoretical calculation of binding free energy and binding mode for Adenosine Deaminase inhibitor (2005) (0)
FMO-MD: An Ab Initio-Based Molecular Dynamics of Large Systems (2009) (0)

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What Schools Are Affiliated With Kazuo Kitaura?

Kazuo Kitaura is affiliated with the following schools:

Kobe University
Riken
Kyoto University

Kazuo Kitaura's Academic­Influence.com Rankings

Kazuo Kitaura's Degrees

Why Is Kazuo Kitaura Influential?

Kazuo Kitaura's Published Works

Published Works

What Schools Are Affiliated With Kazuo Kitaura?

Kazuo Kitaura's AcademicInfluence.com Rankings