Y. Mochizuki

发表

Interaction energy analysis on specific binding of influenza virus hemagglutinin to avian and human sialosaccharide receptors: importance of mutation-induced structural change.

Kaori Fukuzawa, Shigenori Tanaka, Satoshi Anzaki, 2014, Journal of molecular graphics & modelling.

Large-scale FMO-MP3 calculations on the surface proteins of influenza virus, hemagglutinin (HA) and neuraminidase (NA)

Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, 2010 .

Application of the FMO Method to Specific Molecular Recognition of Biomacromolecules

Kaori Fukuzawa, T. Nakano, Shigenori Tanaka, 2009 .

Large scale MP2 calculations with fragment molecular orbital scheme

Yuji Mochizuki, Kazuo Kitaura, Tatsuya Nakano, 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 .

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 .

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.

Fragment molecular orbital calculations on large scale systems containing heavy metal atom

Takeshi Ishikawa, Hiroaki Tokiwa, Hirotoshi Mori, 2006 .

Dynamic polarizability calculation with fragment molecular orbital scheme

T. Nakano, Shigenori Tanaka, Y. Mochizuki, 2006 .

Ab initio fragment molecular orbital study of molecular interactions between liganded retinoid X receptor and its coactivator: roles of helix 12 in the coactivator binding mechanism.

Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, 2007, The journal of physical chemistry. B.

Fragment molecular orbital calculations on red fluorescent protein (DsRed)

Takeshi Ishikawa, Minoru Sakurai, Yuji Mochizuki, 2007 .

Visualization analysis of inter-fragment interaction energies of CRP-cAMP-DNA complex based on the fragment molecular orbital method.

Yuto Komeiji, Kaori Fukuzawa, Yuji Mochizuki, 2007, Biophysical chemistry.

Parallelized integral-direct CIS(D) calculations with multilayer fragment molecular orbital scheme

T. Nakano, M. Sakurai, Y. Mochizuki, 2007 .

Large scale FMO-MP2 calculations on a massively parallel-vector computer

Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, 2008 .

Ab initio fragment molecular orbital study of molecular interactions between liganded retinoid X receptor and its coactivator; part II: influence of mutations in transcriptional activation function 2 activating domain core on the molecular interactions.

Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, 2008, The journal of physical chemistry. A.

Ab initio fragment molecular orbital study of molecular interactions in liganded retinoid X receptor: specification of residues associated with ligand inducible information transmission.

Takeshi Ishikawa, Kaori Fukuzawa, Yuji Mochizuki, 2008, The journal of physical chemistry. B.

How does an S(N)2 reaction take place in solution? Full ab initio MD simulations for the hydrolysis of the methyl diazonium ion.

Takeshi Ishikawa, Yuto Komeiji, Yuji Mochizuki, 2008, Journal of the American Chemical Society.

Possibility of mutation prediction of influenza hemagglutinin by combination of hemadsorption experiment and quantum chemical calculation for antibody binding.

Kaori Fukuzawa, Yuji Mochizuki, Katsuhisa Nakajima, 2009, The journal of physical chemistry. B.

Ab initio quantum-chemical study on emission spectra of bioluminescent luciferases by fragment molecular orbital method

Mika Ito, Shigenori Tanaka, Y. Mochizuki, 2009 .

Fragment molecular orbital-based molecular dynamics (FMO-MD), a quantum simulation tool for large molecular systems

Yuto Komeiji, Yuji Mochizuki, Dmitri G. Fedorov, 2009 .

Accuracy of fragmentation in ab initio calculations of hydrated sodium cation

Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, 2009 .

Fragment molecular orbital calculations on red fluorescent proteins (DsRed and mFruits).

Takeshi Ishikawa, Minoru Sakurai, Kaori Fukuzawa, 2009, The journal of physical chemistry. B.

Acceleration of fragment molecular orbital calculations with Cholesky decomposition approach

Yuji Mochizuki, Shigenori Tanaka, Tatsuya Nakano, 2010 .

Fragment molecular orbital-based molecular dynamics (FMO-MD) simulations on hydrated Zn(II) ion

T. Nakano, Y. Komeiji, Y. Mochizuki, 2010 .

Fragment molecular orbital (FMO) study on stabilization mechanism of neuro-oncological ventral antigen (NOVA)–RNA complex system

Kaori Fukuzawa, T. Nakano, Shigenori Tanaka, 2010 .

Flexible ligand recognition of peroxisome proliferator-activated receptor-gamma (PPARgamma).

Hiroaki Tokiwa, Yuji Mochizuki, Tatsuya Nakano, 2010, Bioorganic & medicinal chemistry letters.

Three-body expansion and generalized dynamic fragmentation improve the fragment molecular orbital-based molecular dynamics (FMO-MD)☆

Yuto Komeiji, Yuji Mochizuki, Tatsuya Nakano, 2010 .

Does amination of formaldehyde proceed through a zwitterionic intermediate in water? Fragment molecular orbital molecular dynamics simulations by using constraint dynamics.

T. Nakano, Y. Komeiji, Y. Mochizuki, 2010, Chemistry.

Fragment molecular orbital-based molecular dynamics (FMO-MD) method with MP2 gradient

Yuto Komeiji, Yuji Mochizuki, Hiroshi Yamataka, 2011 .

Fragment molecular orbital calculations for excitation energies of blue- and yellow-fluorescent proteins

T. Nakano, Y. Mochizuki, Naoki Taguchi, 2011 .

Yuto Komeiji, Kaori Fukuzawa, Yuji Mochizuki, 2014, Physical chemistry chemical physics : PCCP.

Developments and applications of ABINIT-MP software based on the fragment molecular orbital method

Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, 2006 .

Modification for spin-adapted version of configuration interaction singles with perturbative doubles

Y. Mochizuki, Kiyoshi Tanaka, 2007 .

A fully quantum mechanical simulation study on the lowest n-π* state of hydrated formaldehyde

Takeshi Ishikawa, Yuto Komeiji, Yuji Mochizuki, 2007 .

Cm3+/Eu3+ induced structural, mechanistic and functional implications for calmodulin.

C. Betzel, T. Abe, Y. Komeiji, 2019, Physical chemistry chemical physics : PCCP.

Research on Innovative Simulation Software

T. Nakano, C. Kato, T. Ohno, 2009 .

Revolutionary Simulation Software for the 21st Century : Annual Report of the Earth Simulator Center April 2007-March 2008

T. Nakano, H. Shimizu, C. Kato, 2008 .

Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculations

Kaori Fukuzawa, Y. Komeiji, Shigenori Tanaka, 2021, RSC advances.

Higher-order correlated calculations based on fragment molecular orbital scheme

Kaori Fukuzawa, T. Nakano, Shigenori Tanaka, 2011 .

Recent Advances in Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD) Simulations

T. Nakano, Y. Komeiji, Y. Mochizuki, 2012 .

Excited States of Photoactive Proteins by Configuration Interaction Studies

T. Nakano, Shigenori Tanaka, Y. Mochizuki, 2009 .

Developments of FMO Methodology and Graphical User Interface in ABINIT-MP

Kaori Fukuzawa, T. Nakano, Shigenori Tanaka, 2009 .

Application of Fragment Molecular Orbital (FMO) Method to Nano-Bio Field

Kaori Fukuzawa, T. Nakano, Shigenori Tanaka, 2007 .

Counterpoise-corrected interaction energy analysis based on the fragment molecular orbital scheme

Kaori Fukuzawa, T. Nakano, Shigenori Tanaka, 2011 .

Prolapses in four-component relativistic Gaussian basis sets

Y. Mochizuki, H. Tatewaki, T. Koga, 2003 .

Estimation of Total Infrared Intensities of Fluorinated Ethyl Methyl Ethers.

S. Kondo, A. Sekiya, Y. Mochizuki, 1994 .

Differences in hydration between cis- and trans-platin: Quantum insights by ab initio fragment molecular orbital-based molecular dynamics (FMO-MD)

Y. Komeiji, Y. Mochizuki, H. Mori, 2012 .

Determination of valence band splitting parameters in GaN

A. Yamaguchi, Y. Mochizuki, H. Sunakawa, 1998 .

A practical use of self-energy shift for the description of orbital relaxation

Y. Mochizuki, 2008 .

A portable code for dissipative particle dynamics (DPD) simulations with additional specific interactions

Y. Mochizuki, Koji Okuwaki, H. Doi, 2018, Chem-Bio Informatics Journal.

Hydration of ligands of influenza virus neuraminidase studied by the fragment molecular orbital method.

Kaori Fukuzawa, Y. Komeiji, C. Watanabe, 2016, Journal of molecular graphics & modelling.

A theoretical study of the bent form of CuO2

U. Nagashima, Y. Mochizuki, Shigeyoshi Yamamoto, 1989 .

Vapor−Liquid Equilibrium Data for the Four Binary Systems Containing Fluorocarbon, Hydrofluorocarbon, and Fluorinated Ethers at 101.3 kPa

T. Sako, Y. Mochizuki, K. Tochigi, 2001 .

Ab initio study on the structures of Th(IV) hydrate and its hydrolysis products in aqueous solution

Y. Okamoto, Y. Mochizuki, S. Tsushima, 2003 .

Theoretical study of hydrolysis reactions of tetravalent thorium ion

Y. Okamoto, Y. Mochizuki, S. Tsushima, 2003 .

On the electronic structures of Th4+ and Ac3+ hydrate models

Y. Mochizuki, S. Tsushima, 2003 .

Partial geometry optimization with FMO-MP2 gradient: Application to TrpCage

Kaori Fukuzawa, T. Nakano, T. Tsukamoto, 2012 .

Reversible Structural Changes Accompanying the Two-Electron Redox Reaction of Pt(tacn) (tacn: 1,4,7-triazacyclononane) Complexes

Y. Mochizuki, T. Wada, E. Horn, 2015 .

Self‐Degradable Lipid‐Like Materials Based on “Hydrolysis accelerated by the intra‐Particle Enrichment of Reactant (HyPER)” for Messenger RNA Delivery

E. Yonemochi, Kaori Fukuzawa, Hiroki Tanaka, 2020, Advanced Functional Materials.

Interaction Analyses on SARS-CoV-2 Spike Protein Based on Large-Scale Correlated Fragment Molecular Orbital Calculations

Kaori Fukuzawa, Y. Komeiji, Shigenori Tanaka, 2020 .

Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease − Inhibitor N3 Complex (PDB ID: 6LU7)

Kaori Fukuzawa, Y. Komeiji, Shigenori Tanaka, 2020, J. Chem. Inf. Model..

Reduction of Orbital Space for Molecular Orbital Calculations with Quantum Computation Simulator for Educations

Y. Mochizuki, Koji Okuwaki, Yuichiro Minato, 2019 .

Fragment molecular orbital based interaction analyses on complexes between SARS-CoV-2 RBD variants and ACE2

Y. Komeiji, Shigenori Tanaka, Y. Mochizuki, 2021, Japanese Journal of Applied Physics.

On the electronic structure of CmFn (n=1–4) by all-electron Dirac–Hartree–Fock calculations

Y. Mochizuki, H. Tatewaki, 2003 .

On the electronic structure of Cm(H2O)n3+ (n=1,2,4,6) by all-electron Dirac–Hartree–Fock calculations

Y. Mochizuki, H. Tatewaki, 2002 .

Four-component relativistic calculations on the complexes between a water molecule and trivalent lanthanoid and actinoid ions

Y. Mochizuki, H. Tatewaki, 2001 .

Importance of spin–orbit coupling effect and solvent effect in electronic transition assignments of PtII complexes: In the case of cis/trans-[PtIICl2(NH3)2]

Y. Mochizuki, H. Mori, N. Matsushita, 2013 .

A theoretical study of the CuOH molecule

T. Takada, Y. Mochizuki, A. Murakami, 1991 .

Ab initio cas SCF/MRSDCI study of the CuCH2 cluster

Y. Mochizuki, Kiyoshi Tanaka, H. Tatewaki, 1988 .

Four-component relativistic calculations on the mono-ammine complexes of trivalent f0, f7, and f14 ions

Y. Okamoto, Y. Mochizuki, 2002 .

Vectorization of Direct Fock Matrix Construction in DIRAC-DHF Calculations

Toshiyuki Imamura, Y. Mochizuki, M. Matsumura, 2002 .

Comparative study of dehydrogenation of methanol at Pt(111)/water and Pt(111)/vacuum interfaces

O. Sugino, Y. Okamoto, T. Ikeshoji, 2003 .

On the electronic structures of Th 4þ and Ac 3þ hydrate models

Y. Mochizuki, S. Tsushima, 2003 .

Fragment molecular orbital−based molecular dynamics (FMO-MD) simulations on hydrated Cu(II) ion

T. Nakano, Y. Komeiji, Y. Mochizuki, 2014 .

Prediction of probable mutations in influenza virus hemagglutinin protein based on large-scale ab initio fragment molecular orbital calculations.

Kaori Fukuzawa, T. Nakano, Shigenori Tanaka, 2011, Journal of molecular graphics & modelling.

Dynamic fragmentation with static fragments (DF/SF) algorithm designed for ab initio fragment molecular orbital-based molecular dynamics (FMO-MD) simulations of polypeptides

Y. Komeiji, Y. Mochizuki, Yoshio Okiyama, 2013 .

Explicit solvation of a single-stranded DNA, a binding protein, and their complex: a suitable protocol for fragment molecular orbital calculation

Kaori Fukuzawa, Y. Mochizuki, Yoshio Okiyama, 2017 .

Fragment molecular orbital (FMO) calculations on DNA by a scaled third-order Møller-Plesset perturbation (MP2.5) scheme

Kaori Fukuzawa, Y. Komeiji, Y. Mochizuki, 2017 .

Reflectance spectroscopy on GaN films under uniaxial stress

A. Yamaguchi, Y. Mochizuki, M. Nido, 1997 .

Fragment Molecular Orbital-Based Molecular Dynamics Study on Hydrated Ln(III) Ions

Y. Komeiji, Y. Mochizuki, H. Mori, 2015 .

Ab Initio Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD) Simulations of (NH3)32 Cluster: Effects of Electron Correlation

Y. Komeiji, Y. Mochizuki, Y. Matsumoto, 2020 .

Explicit solvation modulates intra- and inter-molecular interactions within DNA: Electronic aspects revealed by the ab initio fragment molecular orbital (FMO) method

Kaori Fukuzawa, Y. Komeiji, Shigenori Tanaka, 2015 .

Theoretical study of hydration models of trivalent rare-earth ions using model core potentials

Y. Mochizuki, H. Mori, E. Miyoshi, 2010 .

Dynamical Cooperativity of Ligand-Residue Interactions Evaluated with the Fragment Molecular Orbital Method

Kaori Fukuzawa, Y. Komeiji, Shigenori Tanaka, 2021 .

Statistical interaction analyses between SARS-CoV-2 main protease and inhibitor N3 by combining molecular dynamics simulation and fragment molecular orbital calculation

Kaori Fukuzawa, Y. Komeiji, Shigenori Tanaka, 2021, Applied Physics Express.

Optimal damping algorithm for unrestricted Hartree-Fock calculations

Y. Mochizuki, J. Yamamoto, 2013, 1302.6099.

A theoretical investigation of sulphur K-shell X-ray absorption of cysteine

H. Ågren, L. Pettersson, Y. Mochizuki, 1999 .

Destabilization of DNA through interstrand crosslinking by UO22.

T. Abe, Kaori Fukuzawa, T. Nakano, 2019, Chemical communications.

Electronic structure of lower singlet states of binuclear copper acetate monohydrate

Y. Mochizuki, Kiyoshi Tanaka, T. Noro, 1992 .

Application of fragment molecular orbital scheme to silicon-containing systems

Kiyoshi Tanaka, Takeshi Ishikawa, Hiroaki Tokiwa, 2006 .

Electronic structure of the linear form of OCuO

Y. Mochizuki, Kiyoshi Tanaka, H. Kashiwagi, 1991 .

Analysis of Global Ecosystem Ecology by Fragment Molecular Orbital (FMO) Method ‒ Analyses of the interactions between virus hemagglutinins and their receptors ‒

Kaori Fukuzawa, Y. Komeiji, Shigenori Tanaka, 2014 .

Practical Computational Chemistry Course for a Comprehensive Understanding of Organic, Inorganic, and Physical Chemistry: From Molecular Interactions to Chemical Reactions

Y. Mochizuki, H. Mori, Nahoko Kuroki, 2023, Journal of Chemical Education.

Theoretical study of the spectroscopic constants of low-lying states of Ga2

Y. Mochizuki, Kiyoshi Tanaka, T. K. Ghosh, 1998 .

A size-extensive modification of super-CI for orbital relaxation

Y. Mochizuki, 2005 .

Implementation of Pair Interaction Energy DecompositionAnalysis and Its Applications to Protein-Ligand Systems

Kaori Fukuzawa, T. Nakano, T. Tsukamoto, 2015 .

Development of the four-body corrected fragment molecular orbital (FMO4) method

Kaori Fukuzawa, Yuji Mochizuki, Takayuki Tsukamoto, 2012 .

Stabilization Mechanism for a Non-fibrillar Amyloid β Oligomer Based on Formation of a Hydrophobic Core Determined by Dissipative Particle Dynamics.

R. Kanada, Y. Mochizuki, M. Ono, 2020, ACS chemical neuroscience.

Modification of nonrelativistic Gaussian basis sets for relativistic calculations

Y. Mochizuki, J. Karwowski, H. Tatewaki, 2001 .

Hydration effects on enzyme–substrate complex of nylon oligomer hydrolase: inter-fragment interaction energy study by the fragment molecular orbital method

Y. Shigeta, M. Nakano, C. Watanabe, 2015 .

Application of TensorFlow to recognition of visualized results of fragment molecular orbital (FMO) calculations

Yuto Komeiji, Yuji Mochizuki, Koji Okuwaki, 2018, 1801.07972.

Modeling of peptide–silica interaction based on four-body corrected fragment molecular orbital (FMO4) calculations

Kaori Fukuzawa, Yuji Mochizuki, Takayuki Tsukamoto, 2013 .

MULTI-REFERENCE COUPLED PAIR APPROXIMATION: a state-universal approach of a CEPA type variant of MRSDCI

Yuji Mochizuki, Takeo Sakai, Y. Mochizuki, 1999 .

Theoretical study of the Cl desorption reaction induced by H2 in the chloride atomic layer epitaxy

Susumu Handa, T. Takada, Y. Mochizuki, 1994 .

A graphical symmetric group approach for a spin adapted full configuration interaction: partitioning of a configuration graph into sets of closed-shell and open-shell graphs

Kiyoshi Tanaka, Hiroaki Tokiwa, Yuji Mochizuki, 2007 .

Generalized doubly symbolic formulation for integral-driven direct configuration interaction method

Naoki Nishi, Toshikazu Takada, Yuji Mochizuki, 1996 .

Interaction Analysis on the SARS-CoV-2 Spike Protein Receptor Binding Domain Using Visualization of the Interfacial Electrostatic Complementarity

Y. Mochizuki, Takeshi Ishikawa, H. Ozono, 2021, The journal of physical chemistry letters.

RI‐MP3 calculations of biomolecules based on the fragment molecular orbital method

Takeshi Ishikawa, Yuji Mochizuki, Kota Sakakura, 2018, J. Comput. Chem..

Bayesian phase difference estimation algorithm for direct calculation of fine structure splitting: accelerated simulation of relativistic and quantum many-body effects

Y. Mochizuki, T. Katagiri, B. Sahoo, 2022, Electronic Structure.

Multi-reference calculations of nitric oxide dimer

Takeshi Ishikawa, Yuji Mochizuki, Naoki Taguchi, 2008 .

Computational study of the spectroscopic constants of the ground state of the As2 molecule

Y. Mochizuki, Kiyoshi Tanaka, 1997 .

Towards Accurate Description of Chemical Reaction Energetics by Using Variational Quantum Eigensolver: A Case Study of the C2v Quasi-Reaction Pathway of Beryllium Insertion to H2 Molecule

Y. Mochizuki, Koji Okuwaki, Yuichiro Minato, 2021 .

On the Reaction Scheme for Ti/TiN Chemical Vapor Deposition (CVD) Process Using TiCl4

K. Hirose, Y. Okamoto, Y. Mochizuki, 1995 .

Three- and four-body corrected fragment molecular orbital calculations with a novel subdividing fragmentation method applicable to structure-based drug design.

Kaori Fukuzawa, Yuji Mochizuki, Akifumi Kato, 2013, Journal of molecular graphics & modelling.

Uniaxial Stress Effects On Valence Band Structures Of GaN

A. Yamaguchi, Y. Mochizuki, M. Nido, 1997 .

Theoretical studies on the chloride ALE process

T. Takada, Y. Mochizuki, A. Usui, 1994 .

Development of a Hydrocarbon Adsorption Filter

Y. Mochizuki, Kouichi Oda, Takashi Nishimoto, 2003 .

Application of Dyson-corrected second-order perturbation theories

Y. Mochizuki, 2009 .

Theoretical study on the direct reaction between AsH3 and surface-adsorbed GaCl

Susumu Handa, T. Takada, Y. Mochizuki, 1995 .

Polarizability of silicon clusters

H. Ågren, Y. Mochizuki, 2001 .

Ab initio path integral Monte Carlo simulations for water trimer with electron correlation effects

M. Shiga, Y. Mochizuki, Takatoshi Fujita, 2012 .

Ab InitioPath Integral Molecular Dynamics and Monte Carlo Simulations for Water Trimer and Oligopeptide

Y. Mochizuki, Takatoshi Fujita, T. Fujiwara, 2012 .

Theoretical analyses on water cluster structures in polymer electrolyte membrane by using dissipative particle dynamics simulations with fragment molecular orbital based effective parameters

K. Yasuoka, Y. Mochizuki, T. Ozawa, 2018, RSC advances.

Folding simulation of small proteins by dissipative particle dynamics (DPD) with non-empirical interaction parameters based on fragment molecular orbital calculations

Kaori Fukuzawa, Y. Mochizuki, Koji Okuwaki, 2019, Applied Physics Express.

Theoretical Study on Emission Spectra of Bioluminescent Luciferases by Fragment Molecular Orbital Method

Mika Ito, Y. Mochizuki, Hirofumi Watanabe, 2008 .

4f-in-core model core potentials for trivalent lanthanides

Y. Mochizuki, H. Mori, E. Miyoshi, 2011 .

Fragment Molecular Orbital Calculations with Implicit Solvent Based on the Poisson-Boltzmann Equation: II. Protein and Its Ligand-Binding System Studies.

Kaori Fukuzawa, T. Nakano, C. Watanabe, 2018, The journal of physical chemistry. B.

Antigen–antibody interactions of influenza virus hemagglutinin revealed by the fragment molecular orbital calculation

Kaori Fukuzawa, Yuji Mochizuki, Katsuhisa Nakajima, 2011 .

Theoretical analysis of binding specificity of influenza viral hemagglutinin to avian and human receptors based on the fragment molecular orbital method

Shigenori Tanaka, Kaori Fukuzawa, Yuji Mochizuki, 2008, Comput. Biol. Chem..

VISCANA: Visualized Cluster Analysis of Protein-Ligand Interaction Based on the ab Initio Fragment Molecular Orbital Method for Virtual Ligand Screening

Junwei Zhang, Kotoko Nakata, Tatsuya Nakano, 2006, J. Chem. Inf. Model..

The ABINIT-MP Program

Hirotoshi Mori, Yoshinobu Akinaga, Yuto Komeiji, 2021 .

Interaction between calcite and adsorptive peptide analyzed by fragment molecular orbital method

Kaori Fukuzawa, Y. Mochizuki, Koichiro Kato, 2019, Japanese Journal of Applied Physics.

Modeling of Solid and Surface

Kaori Fukuzawa, E. Tamiya, Y. Mochizuki, 2021 .

Development of an Analysis Toolkit, AnalysisFMO, to Visualize Interaction Energies Generated by Fragment Molecular Orbital Calculations

Takeshi Ishikawa, Vladimir Sladek, Hiroaki Tokiwa, 2018, J. Chem. Inf. Model..

Fragment Molecular Orbital method‐based Molecular Dynamics (FMO‐MD) as a simulator for chemical reactions in explicit solvation

Takeshi Ishikawa, Yuto Komeiji, Tatsuya Nakano, 2009, J. Comput. Chem..

Application of the fragment molecular orbital method for determination of atomic charges on polypeptides. II. Towards an improvement of force fields used for classical molecular dynamics simulations

Kaori Fukuzawa, T. Nakano, Y. Mochizuki, 2009 .

Application of the fragment molecular orbital method for determination of atomic charges on polypeptides

Kaori Fukuzawa, T. Nakano, Y. Mochizuki, 2007 .

An application of fragment interaction analysis based on local MP2

T. Nakano, Y. Mochizuki, Shinji Amari, 2008 .

Fragment interaction analysis based on local MP2

T. Nakano, Y. Mochizuki, H. Tokiwa, 2007 .

Theoretical investigation on the GaH molecule and its positive ion

Y. Mochizuki, Kiyoshi Tanaka, 1998 .

A CSF-based multi-reference coupled pair approximation III. An application to F2, As2 and As+2

Y. Mochizuki, Kiyoshi Tanaka, 1998 .

Dissipative particle dynamics (DPD) simulations with fragment molecular orbital (FMO) based effective parameters for 1-Palmitoyl-2-oleoyl phosphatidyl choline (POPC) membrane

K. Yasuoka, Y. Mochizuki, T. Ozawa, 2017 .

Excited state calculation for free-base and metalloporphyrins with the partially renormalized polarization propagator approach

Y. Mochizuki, Masaaki Saitow, 2012 .

Applications of the Fragment Molecular Orbital Method for Bio-Macromolecules

Kaori Fukuzawa, T. Nakano, Y. Mochizuki, 2007 .

Lattice Folding Simulation of Peptide by Quantum Computation

Y. Mochizuki, Koji Okuwaki, Yuichiro Minato, 2023, Journal of Computer Chemistry Japan -International Edition.

Fragmentation at sp2 carbon atoms in fragment molecular orbital method

Yoshinobu Akinaga, Koichiro Kato, Tatsuya Nakano, 2020, J. Comput. Chem..

Development of the Fragment Molecular Orbital Method for Calculating Nonlocal Excitations in Large Molecular Systems.

Y. Mochizuki, Takatoshi Fujita, 2018, Journal of Physical Chemistry A.

Intra‐ and intermolecular interactions between cyclic‐AMP receptor protein and DNA: Ab initio fragment molecular orbital study

Shigenori Tanaka, Yuto Komeiji, Tatsuya Nakano, 2006, J. Comput. Chem..

Variational quantum eigensolver simulations with the multireference unitary coupled cluster ansatz: a case study of the C2v quasi-reaction pathway of beryllium insertion into a H2 molecule.

Y. Mochizuki, Koji Okuwaki, Yuichiro Minato, 2022, Physical chemistry chemical physics : PCCP.

Extension to Multiscale Simulations

Yuji Mochizuki, Taku Ozawa, Koji Okuwaki, 2021 .

Bifurcated Hydrogen Bonds in a Peptide Crystal Unveiled by X-ray Diffraction and Polarized Raman Spectroscopy

Takehiko Mori, Y. Hayamizu, M. Kawano, 2023, Crystal Growth & Design.

Machine learning to improve efficiency of non-empirical interaction parameter for dissipative particle dynamics (DPD) simulation

Y. Mochizuki, Koji Okuwaki, H. Doi, 2023, Japanese Journal of Applied Physics.

Fragment Molecular Orbital Based Parametrization Procedure for Mesoscopic Structure Prediction of Polymeric Materials.

Y. Mochizuki, T. Ozawa, Koji Okuwaki, 2018, The journal of physical chemistry. B.

Development and Application of FMO Calculation − DPD Simulation Conbination Scheme

Kenji Yasuoka, Yuji Mochizuki, Hideo Doi, 2018 .

Improved description of the orbital relaxation effect by practical use of the self-energy

T. Ida, Y. Mochizuki, Masaaki Saitow, 2014 .

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.