Tatsuya Nakano

发表

Current Status of ABINIT-MP Open Series

Naoki Watanabe, Yuji Mochizuki, Koji Okuwaki, 2019 .

STRUCTURAL DAMAGE ON SCHOOL GYMNASIUMS DUE TO THE 2011 TOHOKU EARTHQUAKE

Yuka Matsumoto, Satoshi Yamada, Jun Iyama, 2014 .

How to Perform FMO Calculation in Drug Discovery

Kaori Fukuzawa, Tatsuya Nakano, Chiduru Watanabe, 2021 .

The ABINIT-MP Program

Hirotoshi Mori, Yoshinobu Akinaga, Yuto Komeiji, 2021 .

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

Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, 2010 .

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

Yuto Komeiji, Yuji Mochizuki, Hiroshi Yamataka, 2011 .

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.

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

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

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

Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, 2008 .

Large scale MP2 calculations with fragment molecular orbital scheme

Yuji Mochizuki, Kazuo Kitaura, Tatsuya Nakano, 2004 .

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

Kaori Fukuzawa, Yuji Mochizuki, Takayuki Tsukamoto, 2012 .

Fragment molecular orbital method: application to polypeptides

Yutaka Akiyama, Tsuguchika Kaminuma, Masami Uebayasi, 2000 .

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.

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

Yuichi Inadomi, Yutaka Ueno, Yuto Komeiji, 2003 .

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.

Fragment Molecular Orbital (FMO) and FMO-MO Calculations of DNA: Accuracy Validation of Energy and Interfragment Interaction Energy

Yuichi Inadomi, Hiroaki Umeda, Umpei Nagashima, 2009 .

Fragment molecular orbital calculations on red fluorescent protein (DsRed)

Takeshi Ishikawa, Minoru Sakurai, Yuji Mochizuki, 2007 .

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

Masami Uebayasi, Kazuo Kitaura, Toshio Asada, 1999 .

Accuracy of fragmentation in ab initio calculations of hydrated sodium cation

Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, 2009 .

A configuration analysis for fragment interaction

Kaori Fukuzawa, Yuji Mochizuki, Kazuo Kitaura, 2005 .

Fragment molecular orbital calculations under periodic boundary condition

Shigenori Tanaka, Tatsuya Nakano, Takatoshi Fujita, 2011 .

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.

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.

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

Yuto Komeiji, Yuji Mochizuki, Tatsuya Nakano, 2010 .

Fragment molecular orbital method: analytical energy gradients

Yuto Komeiji, Masami Uebayasi, Kazuo Kitaura, 2001 .

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.

Frontier Simulation Software for Industrial Science

Chisachi Kato, Makoto Tsubokura, Hiroaki Tokiwa, 2006 .

PEACH 4 with ABINIT-MP: a general platform for classical and quantum simulations of biological molecules.

Yuichi Inadomi, Yuto Komeiji, Tatsuya Nakano, 2004, Computational biology and chemistry.

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

Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, 2006 .

Incorporation of solvation effects into the fragment molecular orbital calculations with the Poisson–Boltzmann equation

Shigenori Tanaka, Tatsuya Nakano, Yoshio Okiyama, 2010 .

Configuration interaction singles method with multilayer fragment molecular orbital scheme

Yuji Mochizuki, Kazuo Kitaura, Tatsuya Nakano, 2005 .

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

Takeshi Ishikawa, Yuto Komeiji, Yuji Mochizuki, 2007 .

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

Takeshi Ishikawa, Minoru Sakurai, Kaori Fukuzawa, 2009, 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.

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.

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

Kaori Fukuzawa, Yuji Mochizuki, Katsuhisa Nakajima, 2011 .

DNA and estrogen receptor interaction revealed by fragment molecular orbital calculations.

Yuichi Inadomi, Lennart Nilsson, Umpei Nagashima, 2007, The journal of physical chemistry. B.

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

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

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

Umpei Nagashima, Yuji Mochizuki, Kazuo Kitaura, 2004 .

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

Takeshi Ishikawa, Hiroaki Tokiwa, Hirotoshi Mori, 2006 .

Acceleration of fragment molecular orbital calculations with Cholesky decomposition approach

Yuji Mochizuki, Shigenori Tanaka, Tatsuya Nakano, 2010 .