K. Kitaura

发表

Fragment molecular orbital study of the binding energy of ligands to the estrogen receptor

Kaori Fukuzawa, K. Kitaura, K. Nakata, 2003 .

Definition of molecular orbitals in fragment molecular orbital method

K. Kitaura, T. Nakano, Y. Inadomi, 2002 .

Vibrational Assignments of Lithium Alkyl Carbonate and Lithium Alkoxide in the Infrared Spectra An Ab Initio MO Study

K. Kitaura, S. Matsuta, T. Asada, 2000 .

Role of the key mutation in the selective binding of avian and human influenza hemagglutinin to sialosides revealed by quantum-mechanical calculations.

Kazuo Kitaura, Dmitri G Fedorov, K. Kitaura, 2010, Journal of the American Chemical Society.

Fragment molecular orbital method: an approximate computational method for large molecules

K. Kitaura, T. Nakano, M. Uebayasi, 1999 .

Fragment molecular orbital method: application to polypeptides

Yutaka Akiyama, Tsuguchika Kaminuma, Masami Uebayasi, 2000 .

Fragment molecular orbital method: analytical energy gradients

Yuto Komeiji, Masami Uebayasi, Kazuo Kitaura, 2001 .

Fragment molecular orbital method: use of approximate electrostatic potential

Kaori Fukuzawa, K. Kitaura, T. Kaminuma, 2002 .

Large scale MP2 calculations with fragment molecular orbital scheme

Yuji Mochizuki, Kazuo Kitaura, Tatsuya Nakano, 2004 .

Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method.

Kazuo Kitaura, Dmitri G Fedorov, K. Kitaura, 2004, The Journal of chemical physics.

On the accuracy of the 3-body fragment molecular orbital method (FMO) applied to density functional theory

Kazuo Kitaura, Dmitri G. Fedorov, K. Kitaura, 2004 .

A parallelized integral-direct second-order Møller–Plesset perturbation theory method with a fragment molecular orbital scheme

Umpei Nagashima, Yuji Mochizuki, Kazuo Kitaura, 2004 .

The importance of three-body terms in the fragment molecular orbital method.

Kazuo Kitaura, Dmitri G Fedorov, K. Kitaura, 2004, The Journal of chemical physics.

Configuration interaction singles method with multilayer fragment molecular orbital scheme

Yuji Mochizuki, Kazuo Kitaura, Tatsuya Nakano, 2005 .

A configuration analysis for fragment interaction

Kaori Fukuzawa, Yuji Mochizuki, Kazuo Kitaura, 2005 .

Multiconfiguration self-consistent-field theory based upon the fragment molecular orbital method.

Kazuo Kitaura, Dmitri G Fedorov, K. Kitaura, 2005, The Journal of chemical physics.

Multilayer formulation of the fragment molecular orbital method (FMO).

K. Kitaura, D. Fedorov, Toyokazu Ishida, 2005, The journal of physical chemistry. A.

Coupled-cluster theory based upon the fragment molecular-orbital method.

Kazuo Kitaura, Dmitri G Fedorov, K. Kitaura, 2005, The Journal of chemical physics.

Molecular interactions between estrogen receptor and its ligand studied by the ab initio fragment molecular orbital method.

Kaori Fukuzawa, Yuji Mochizuki, Kazuo Kitaura, 2006, The journal of physical chemistry. B.

All electron quantum chemical calculation of the entire enzyme system confirms a collective catalytic device in the chorismate mutase reaction.

Kazuo Kitaura, Toyokazu Ishida, Dmitri G Fedorov, 2006, The journal of physical chemistry. B.

The three-body fragment molecular orbital method for accurate calculations of large systems

Kazuo Kitaura, Dmitri G. Fedorov, K. Kitaura, 2006 .

CHAPTER 1 – Theoretical development of the fragment molecular orbital (FMO) method

Kazuo Kitaura, Dmitri G. Fedorov, K. Kitaura, 2006 .

Time-dependent density functional theory based upon the fragment molecular orbital method.

Kazuo Kitaura, Mahito Chiba, Dmitri G Fedorov, 2007, The Journal of chemical physics.

Extending the power of quantum chemistry to large systems with the fragment molecular orbital method.

Kazuo Kitaura, Dmitri G Fedorov, K. Kitaura, 2007, The journal of physical chemistry. A.

Time-dependent density functional theory with the multilayer fragment molecular orbital method

K. Kitaura, D. Fedorov, Mahito Chiba, 2007 .

Ab initio NMR chemical shift calculations on proteins using fragment molecular orbitals with electrostatic environment

Shinichiro Nakamura, Kazuo Kitaura, Dmitri G. Fedorov, 2007 .

Molecular recognition mechanism of FK506 binding protein: An all‐electron fragment molecular orbital study

Kazuo Kitaura, Dmitri G Fedorov, K. Kitaura, 2007, Proteins.

The fragment molecular orbital method for geometry optimizations of polypeptides and proteins.

Masami Uebayasi, Kazuo Kitaura, Toyokazu Ishida, 2007, The journal of physical chemistry. A.

Theoretical analysis of the intermolecular interaction effects on the excitation energy of organic pigments: solid state quinacridone.

Kazuo Kitaura, Mahito Chiba, Dmitri G Fedorov, 2008, The journal of physical chemistry. A.

Covalent bond fragmentation suitable to describe solids in the fragment molecular orbital method.

Jan H. Jensen, Kazuo Kitaura, Jan H Jensen, 2008, The journal of physical chemistry. A.

Derivatives of the approximated electrostatic potentials in the fragment molecular orbital method

Kazuo Kitaura, Dmitri G. Fedorov, K. Kitaura, 2009 .

Structural and interaction analysis of helical heparin oligosaccharides with the fragment molecular orbital method

Kazuo Kitaura, Dmitri G. Fedorov, K. Kitaura, 2009 .

The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems

Kazuo Kitaura, Dmitri G. Fedorov, K. Kitaura, 2009 .

A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications.

M. Gordon, K. Kitaura, D. Fedorov, 2009, The Journal of chemical physics.

Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method

Jan H. Jensen, Kazuo Kitaura, Dmitri G. Fedorov, 2009 .

Excited state geometry optimizations by time-dependent density functional theory based on the fragment molecular orbital method

K. Kitaura, D. Fedorov, T. Nagata, 2009 .

Importance of the hybrid orbital operator derivative term for the energy gradient in the fragment molecular orbital method

Kazuo Kitaura, Dmitri G. Fedorov, K. Kitaura, 2010 .

Fragment-Molecular-Orbital-Method-Based ab Initio NMR Chemical-Shift Calculations for Large Molecular Systems

K. Kitaura, M. Sakurai, S. Yokojima, 2010 .

Systematic study of the embedding potential description in the fragment molecular orbital method.

K. Kitaura, L. Slipchenko, D. Fedorov, 2010, The journal of physical chemistry. A.

Binding of influenza A virus hemagglutinin to the sialoside receptor is not controlled by the homotropic allosteric effect.

Kazuo Kitaura, Dmitri G Fedorov, K. Kitaura, 2010, The journal of physical chemistry. B.

Fully analytic energy gradient in the fragment molecular orbital method.

Kazuo Kitaura, Mark S Gordon, Dmitri G Fedorov, 2011, The Journal of chemical physics.

Geometry Optimization of the Active Site of a Large System with the Fragment Molecular Orbital Method

Yuri Alexeev, Kazuo Kitaura, Dmitri G. Fedorov, 2011 .

A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin.

Kazuo Kitaura, Mark S Gordon, Dmitri G Fedorov, 2011, The Journal of chemical physics.

Mathematical Formulation of the Fragment Molecular Orbital Method

K. Kitaura, D. Fedorov, T. Nagata, 2011 .

Energy decomposition analysis in solution based on the fragment molecular orbital method.

K. Kitaura, D. Fedorov, 2012, The journal of physical chemistry. A.

Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.

Kazuo Kitaura, Hui Li, Dmitri G Fedorov, 2012, The Journal of chemical physics.

Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method.

K. Kitaura, D. Fedorov, T. Nagata, 2011, The Journal of chemical physics.

A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation

Kazuo Kitaura, Keiji Morokuma, K. Morokuma, 1976 .

Fragment molecular orbital method: application to molecular dynamics simulation, ‘ab initio FMO-MD’

Yuichi Inadomi, Yutaka Ueno, Yuto Komeiji, 2003 .

Pair interaction molecular orbital method: an approximate computational method for molecular interactions

Masami Uebayasi, Kazuo Kitaura, Toshio Asada, 1999 .

Exploring chemistry with the fragment molecular orbital method.

Kazuo Kitaura, Dmitri G Fedorov, K. Kitaura, 2012, Physical chemistry chemical physics : PCCP.

Analytic second derivatives of the energy in the fragment molecular orbital method.

Shinichiro Nakamura, Kazuo Kitaura, Satoshi Yokojima, 2013, The Journal of chemical physics.

Efficient vibrational analysis for unrestricted Hartree–Fock based on the fragment molecular orbital method

Shinichiro Nakamura, Kazuo Kitaura, Dmitri G. Fedorov, 2014 .

Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems.

K. Kitaura, M. Sakurai, S. Yokojima, 2014, The Journal of chemical physics.

Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method

K. Kitaura, D. Fedorov, 2014 .

Extension of the fragment molecular orbital method to treat large open-shell systems in solution

K. Kitaura, Shinichiro Nakamura, D. Fedorov, 2015 .

Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method.

Yuri Alexeev, Kazuo Kitaura, Mark S Gordon, 2016, Journal of chemical theory and computation.

Many-body expansion of the Fock matrix in the fragment molecular orbital method.

K. Kitaura, D. Fedorov, 2017, The Journal of chemical physics.

Pair Interaction Energy Decomposition Analysis for Density Functional Theory and Density-Functional Tight-Binding with an Evaluation of Energy Fluctuations in Molecular Dynamics.

K. Kitaura, D. Fedorov, 2018, The journal of physical chemistry. A.

The use of many-body expansions and geometry optimizations in fragment-based methods.

K. Kitaura, D. Fedorov, I. Nakanishi, 2014, Accounts of chemical research.

Cl–π interactions in protein–ligand complexes

K. Kitaura, I. Nakanishi, Y. Inoue, 2008, Protein science : a publication of the Protein Society.

Identification of protein kinase CK2 inhibitors using solvent dipole ordering virtual screening.

K. Kitaura, G. Tsujimoto, T. Kinoshita, 2015, European journal of medicinal chemistry.

Binding affinity prediction of non-peptide inhibitors of HIV-1 protease using COMBINE model introduced from peptide inhibitors.

K. Kitaura, I. Nakanishi, Shinya Nakamura, 2006, Bioorganic & medicinal chemistry letters.

Group molecular orbital approach to solve the Huzinaga subsystem self-consistent-field equations.

K. Kitaura, D. Fedorov, T. Shimazaki, 2017, The Journal of chemical physics.

Subsystem Analysis for the Fragment Molecular Orbital Method and Its Application to Protein-Ligand Binding in Solution.

K. Kitaura, D. Fedorov, 2016, The journal of physical chemistry. A.

Simulations of Chemical Reactions with the Frozen Domain Formulation of the Fragment Molecular Orbital Method.

K. Kitaura, Shinichiro Nakamura, D. Fedorov, 2015, Journal of chemical theory and computation.

Simulations of Raman Spectra Using the Fragment Molecular Orbital Method.

K. Kitaura, S. Yokojima, Shinichiro Nakamura, 2014, Journal of chemical theory and computation.

Derivatives of the approximated electrostatic potentials in unrestricted Hartree–Fock based on the fragment molecular orbital method and an application to polymer radicals

K. Kitaura, S. Yokojima, Shinichiro Nakamura, 2014, Theoretical Chemistry Accounts.

Efficient molecular dynamics simulations of multiple radical center systems based on the fragment molecular orbital method.

Michael W. Schmidt, M. Gordon, K. Kitaura, 2014, The journal of physical chemistry. A.

Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides.

K. Kitaura, L. Slipchenko, J. S. Francisco, 2013, The Journal of chemical physics.

Analytic gradient and molecular dynamics simulations using the fragment molecular orbital method combined with effective potentials

K. Kitaura, D. Fedorov, T. Nagata, 2012, Theoretical Chemistry Accounts.

Unrestricted Hartree-Fock based on the fragment molecular orbital method: energy and its analytic gradient.

K. Kitaura, S. Yokojima, Shinichiro Nakamura, 2012, The Journal of chemical physics.

The Fragment Molecular Orbital–Based Time- Dependent Density Functional Theory for Excited States in Large Systems

K. Kitaura, D. Fedorov, Mahito Chiba, 2009 .

A MO-theoretical study of the hydrogen bond in (HCOOH)2, (HCONH2)2 and (B(OH)3)2

K. Kitaura, S. Yamabe, K. Nishimoto, 1978 .

Molecular orbital study of photosynthetic water decomposition

K. Morokuma, K. Kitaura, M. Kusunoki, 1980 .

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

K. Morokuma, K. Kitaura, S. Obara, 1981 .

Catalyst-controlled torquoselectivity switch in the 4π ring-opening reaction of 2-amino-2-azetines giving β-substituted α,β-unsaturated amidines.

K. Kitaura, K. Takasu, Y. Takemoto, 2011, Journal of the American Chemical Society.

A detailed thermodynamic profile of cyclopentyl and isopropyl derivatives binding to CK2 kinase

K. Kitaura, G. Tsujimoto, H. Fukada, 2011, Molecular and Cellular Biochemistry.

A study of GABA and its analogues using the molecular orbital method

K. Kitaura, S. Kuzuhara, M. Miyazaki, 1993 .

Structure-activity relationships of carboline and carbazole derivatives as a novel class of ATP-competitive kinesin spindle protein inhibitors.

K. Kitaura, K. Matsuno, A. Asai, 2011, Journal of medicinal chemistry.

Monte Carlo Simulation of Liquid Ammonia and an Evaluation of the Thermodynamic Properties. The Comparative Study of NH3, H2O, and HF

K. Kitaura, K. Honda, K. Nishimoto, 1994 .

Monte Carlo Simulation of Liquid Water and an Evaluation of Thermodynamic Properties

K. Kitaura, K. Honda, K. Nishimoto, 1991 .

The Effective π-Electron Hamiltonian for the Excited State. The Effect of Σ-Π Interaction

K. Kitaura, K. Nishimoto, I. Maki, 1977 .

An energy decomposition scheme applicable to strongly interacting systems

K. Kitaura, S. Nagase, T. Fueno, 1978 .

The electronic structure of nickel carbide

K. Morokuma, K. Kitaura, I. Csizmadia, 1982 .

Structure of human protein kinase CK2 alpha 2 with a potent indazole-derivative inhibitor.

K. Kitaura, G. Tsujimoto, T. Kinoshita, 2009, Acta crystallographica. Section F, Structural biology and crystallization communications.

FMO-MD: An Ab Initio-Based Molecular Dynamics of Large Systems

K. Kitaura, D. Fedorov, 2009 .

Potential energy surface for the ligand substitution reaction of the square-planar platinum(II) complex. Essential role of the repulsive three-body effect

K. Morokuma, K. Kitaura, N. Koga, 1994 .

A comparative study ofab-initio effective core potential and all-electron calculations for molecular structures and transition states

K. Morokuma, K. Kitaura, S. Obara, 1981 .

The effective fragment potential method. An approximate ab initio mo method for large molecules

K. Morokuma, K. Kitaura, Katsuhisa Ohta, 1983 .

Total energies of molecules with the local density functional approximation and gaussian basis sets

K. Morokuma, K. Kitaura, C. Satoko, 1979 .

Theoretical study on the stability and the structure

K. Kitaura, K. Hirao, S. Yamabe, 1978 .

Reaction paths of carbonyl insertion into the platinum(II)-methyl bond. An MO study

K. Morokuma, K. Kitaura, S. Sakaki, 1983 .

Structure-based design of novel potent protein kinase CK2 (CK2) inhibitors with phenyl-azole scaffolds.

Kazuo Kitaura, Shinya Oishi, Gozoh Tsujimoto, 2012, Journal of medicinal chemistry.

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)

K. Kitaura, K. Mashima, K. Tani, 2000 .

Cobalt metallacycles. 11. On the transformation of bis(acetylene)cobalt to cobaltacyclopentadiene

K. Morokuma, H. Yamazaki, K. Kitaura, 1983 .

Role of agostic interaction in .beta.-elimination of palladium and nickel complexes. An ab initio MO study

K. Morokuma, K. Kitaura, N. Koga, 1985 .

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

K. Morokuma, K. Kitaura, S. Sakaki, 1983 .

An MO study of methylenimine in the lowest excited state. Comparison with CH2CH2, NHNH and CH2O

K. Kitaura, Y. Osamura, S. Yamabe, 1979 .

Reaction mechanisms of oxidative addition hydrogen + diphosphineplatinum(0) .fwdarw. dihydridodiphosphineplatinum(II) and reductive elimination hydridomethyldiphosphineplatinum(II) .fwdarw. methane + diphosphineplatinum(0). Ab initio MO study

K. Morokuma, K. Kitaura, S. Obara, 1984 .

Cobalt metallacycles. 11. On the transformation of bis(acetylene)cobalt to cobaltacyclopentadiene

K. Morokuma, H. Yamazaki, K. Kitaura, 1983 .

Transition state of oxidative addition reaction: Pt(PH3)2 + H2 .fwdarw. Pt(H)2(PH3)2

K. Morokuma, K. Kitaura, S. Obara, 1981 .

Amide–π interactions between formamide and benzene

Isao Nakanishi, Yumi N. Imai, Yoshihisa Inoue, 2009, J. Comput. Chem..

Detailed Electronic Structure Studies Revealing the Nature of Protein–Ligand Binding

K. Kitaura, D. Fedorov, I. Nakanishi, 2009 .

Convenient New Synthesis of [7]Circulene†

K. Kitaura, H. Matsubara, Koji Yamamoto, 1996 .

Pair interaction energy decomposition analysis

Kazuo Kitaura, Dmitri G. Fedorov, K. Kitaura, 2007, J. Comput. Chem..

Energy decomposition analysis along the reaction coordinate. Theory and example: F− + HF → [FHF]−

K. Morokuma, K. Kitaura, H. Umeyama, 1975 .

Theoretical Study of Structure and Thermodynamic Properties of Liquid Hydrogen Fluoride

K. Kitaura, K. Honda, K. Nishimoto, 1992 .

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.

K. Kitaura, A. Otaka, H. Tamamura, 2006, The Journal of organic chemistry.

Energy Decomposition Analysis of Molecular Interactions

Kazuo Kitaura, Keiji Morokuma, K. Morokuma, 1981 .

Potential Energy Surfaces of Chemical Reactions

K. Morokuma, K. Kitaura, S. Obara, 1983 .

Theoretical study on binding enthalpies and populations of isomers of aquated chloride (Cl-(H2O)n) clusters at room temperature

K. Kitaura, T. Asada, K. Nishimoto, 1993 .

A procedure to generate ab initio intermolecular potential function

K. Kitaura, 1995 .

Melting phenomena of Cl− (H2O)2 clusters

K. Kitaura, T. Asada, K. Nishimoto, 1994 .

Simulation Studies of Proton Transfer in N2H7+ Cluster by Classical ab Initio Monte Carlo and Quantum Wave Packet Dynamics

Kazuo Kitaura, Toshio Asada, K. Kitaura, 2001 .

Structural insight into human CK2alpha in complex with the potent inhibitor ellagic acid.

K. Kitaura, G. Tsujimoto, T. Kinoshita, 2009, Bioorganic & medicinal chemistry letters.

The potential energy function for a ligand substitution reaction of square‐planar platinum (II) complex in water: The important role of three‐body effect

K. Morokuma, K. Kitaura, N. Koga, 1995 .

Importance of CH/π hydrogen bonds in recognition of the core motif in proline‐recognition domains: An Ab initio fragment molecular orbital study

Kazuo Kitaura, Kosuke Okazaki, Tomonaga Ozawa, 2011, J. Comput. Chem..

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.

Kazuo Kitaura, Kosuke Okazaki, Tomonaga Ozawa, 2011, Bioorganic & medicinal chemistry.

The Effect of Σ-Π Interaction on the Electronic Structure of Molecules in the Excited States. II. Oscillator Strength

K. Kitaura, K. Nishimoto, I. Maki, 1978 .

An application of RPA theory to conjugated systems in the excited states

K. Kitaura, K. Nishimoto, 1973 .

An application of RPA theory to conjugated systems in the excited states

K. Kitaura, K. Nishimoto, 1973 .

Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of Blastochloris viridis

Yuichi Inadomi, Hiroaki Umeda, Satoshi Sekiguchi, 2009, J. Comput. Chem..

An analysis of VB structures in MO wave functions I

K. Kitaura, K. Nishimoto, I. Maki, 1994 .

A new form for intermolecular potential energy functions

K. Kitaura, K. Honda, 1987 .

Application of the Fragment Molecular Orbital Method to Organic Charge Transport Materials in Xerography: A Feasibility Study and a Charge Mobility Analysis

K. Kitaura, D. Fedorov, I. Fujino, 2021 .

Accuracy of the three‐body fragment molecular orbital method applied to Møller–Plesset perturbation theory

Kazuya Ishimura, Peter Pulay, Shigeru Nagase, 2007, J. Comput. Chem..

Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method.

Michael W. Schmidt, Shinichiro Nakamura, Kazuo Kitaura, 2015, The Journal of chemical physics.

Open-Shell Formulation of the Fragment Molecular Orbital Method.

Spencer R Pruitt, M. Gordon, K. Kitaura, 2010, Journal of chemical theory and computation.

Binding Free Energy Calculations of Adenosine Deaminase Inhibitor and the Effect of Methyl Substitution in Inhibitors

Isao Nakanishi, Kazuo Kitaura, Takahiro Kosugi, 2009, J. Chem. Inf. Model..

Ab initio fragment molecular orbital study of ligand binding to human progesterone receptor ligand-binding domain

K. Kitaura, T. Nakano, K. Yamagishi, 2008, Naunyn-Schmiedeberg's Archives of Pharmacology.

Octahedral point-charge model and its application to fragment molecular orbital calculations of chemical shifts

Shinichiro Nakamura, Minoru Sakurai, Kazuo Kitaura, 2014 .

The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)

Hui Li, Mark S. Gordon, Jan H. Jensen, 2006, J. Comput. Chem..

Ab initio quantum mechanical study of the binding energies of human estrogen receptor α with its ligands: An application of fragment molecular orbital method

Kotoko Nakata, Tsuguchika Kaminuma, Masami Uebayasi, 2005, J. Comput. Chem..

Bonding in Ni(PH3)2(C2H4) and Ni(PH3)2(C2H2). Ab initio SCF-MO study

K. Morokuma, K. Kitaura, S. Sakaki, 1981 .

Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation

Hui Li, Mark S. Gordon, Takeshi Nagata, 2009, J. Comput. Chem..

Calorimetric and molecular orbital studies of hydrogen bonding between hydrogen fluoride and cyclic ethers

K. Morokuma, K. Kitaura, K. Nakanishi, 1978 .

On the question of steric repulsion versus noncovalent attractive interactions in chiral phosphoric acid catalyzed asymmetric reactions.

R. B. Sunoj, K. Kitaura, T. Nakajima, 2021, Physical chemistry chemical physics : PCCP.

A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO)

Mark S. Gordon, Kazuo Kitaura, Dmitri G. Fedorov, 2004, J. Comput. Chem..

An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method.

Kenneth M Merz, Kazuo Kitaura, Dmitri G Fedorov, 2012, The journal of physical chemistry letters.

Computational Procedure of Lattice Energy Using the Ab Initio MO Method

K. Kitaura, S. Nagase, Kana Nagayoshi, 2003 .

Structure and coordinate bonding nature of nickel(0) and copper(I) carbon dioxide complexes. An ab initio molecular orbital study

K. Morokuma, K. Kitaura, S. Sakaki, 1982 .

Polarizable continuum model with the fragment molecular orbital‐based time‐dependent density functional theory

Kazuo Kitaura, Dmitri G. Fedorov, Mahito Chiba, 2008, J. Comput. Chem..

Theoretical Background of the Fragment Molecular Orbital (FMO) Method and Its Implementation in GAMESS

Kazuo Kitaura, Dmitri G. Fedorov, K. Kitaura, 2009 .

Ab initio MO based lattice energy for molecular crystals: packing structure of electron donor–acceptor (EDA) complex H3N–BF3

K. Kitaura, Kana Nagayoshi, Tohru Ikeda, 2003 .

Photosensitized Oxygenation of Twisted 1,3-Dienes: Abnormally Higher Reactivity of Vinyl Hydrogen Rather than Allyl Hydrogen toward Singlet Oxygen

K. Kitaura, S. Katsumura, H. Mori, 1998 .

An AB initio SCF MO CI study of the n → π* transition of methylenimine

K. Kitaura, Y. Osamura, K. Nishimoto, 1978 .

X-ray crystallographic study of an HIV-1 fusion inhibitor with the gp41 S138A substitution.

K. Kitaura, M. Matsuoka, T. Nakatsu, 2009, Journal of molecular biology.

Design of Peptide-based Inhibitors for Human Immunodeficiency Virus Type 1 Strains Resistant to T-20*

K. Kitaura, S. Sarafianos, M. Matsuoka, 2009, Journal of Biological Chemistry.

Change in a protein's electronic structure induced by an explicit solvent: An ab initio fragment molecular orbital study of ubiquitin

Yuto Komeiji, Kazuo Kitaura, Dmitri G. Fedorov, 2007, J. Comput. Chem..

A Study on Gamma‐Aminobutyric Acid (GABA) and Its Analogues by Using Molecular Orbital Methods: On Epileptogenicity of New Quinolones

K. Kitaura, M. Miyazaki, M. Tsuda, 1993, The Japanese journal of psychiatry and neurology.

SDOVS: A solvent dipole ordering‐based method for virtual screening

Isao Nakanishi, Kazuo Kitaura, Katsumi Murata, 2010, J. Comput. Chem..

The reaction mechanism of sarcosine oxidase elucidated using FMO and QM/MM methods.

K. Kitaura, M. Shoji, T. Kishimoto, 2017, Physical chemistry chemical physics : PCCP.

Ligand shape emerges in solvent dipole ordering region at ligand binding site of protein

Isao Nakanishi, Kazuo Kitaura, Katsumi Murata, 2009, J. Comput. Chem..

Synthesis of (Z)-alkene and (E)-fluoroalkene-containing diketopiperazine mimetics utilizing organocopper-mediated reduction-alkylation and diastereoselectivity examination using DFT calculations.

K. Kitaura, T. Narumi, A. Otaka, 2006, The Journal of organic chemistry.

Catalyst-controlled torquoselectivity switch in the 4π ring-opening reaction of 2-amino-2-azetines giving β-substituted α,β-unsaturated amidines.

K. Kitaura, K. Takasu, Y. Takemoto, 2011, Journal of the American Chemical Society.

Publisher’s Note: “Coupled-cluster theory based upon the fragment molecular-orbital method” [J. Chem. Phys. 123, 134103 (2005)]

K. Kitaura, D. Fedorov, 2006 .

Molecular interactions between estrogen receptor and its ligand studied by the ab initio fragment molecular orbital method.

Kaori Fukuzawa, K. Kitaura, T. Nakano, 2006, The journal of physical chemistry. B.