Obserwuj
Yuji Mochizuki
Tytuł
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Cytowane przez
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Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems
S Tanaka, Y Mochizuki, Y Komeiji, Y Okiyama, K Fukuzawa
Physical Chemistry Chemical Physics 16 (22), 10310-10344, 2014
2352014
Large scale MP2 calculations with fragment molecular orbital scheme
Y Mochizuki, S Koikegami, T Nakano, S Amari, K Kitaura
Chemical Physics Letters 396 (4-6), 473-479, 2004
1972004
A parallelized integral-direct second-order Møller–Plesset perturbation theory method with a fragment molecular orbital scheme
Y Mochizuki, T Nakano, S Koikegami, S Tanimori, Y Abe, U Nagashima, ...
Theoretical Chemistry Accounts 112 (5), 442-452, 2004
1642004
VISCANA: visualized cluster analysis of protein− ligand interaction based on the ab initio fragment molecular orbital method for virtual ligand screening
S Amari, M Aizawa, J Zhang, K Fukuzawa, Y Mochizuki, Y Iwasawa, ...
Journal of Chemical Information and modeling 46 (1), 221-230, 2006
1502006
Molecular interactions between estrogen receptor and its ligand studied by the ab initio fragment molecular orbital method
K Fukuzawa, Y Mochizuki, S Tanaka, K Kitaura, T Nakano
The Journal of Physical Chemistry B 110 (32), 16102-16110, 2006
1372006
Large scale FMO-MP2 calculations on a massively parallel-vector computer
Y Mochizuki, K Yamashita, T Murase, T Nakano, K Fukuzawa, ...
Chemical Physics Letters 457 (4-6), 396-403, 2008
1212008
Configuration interaction singles method with multilayer fragment molecular orbital scheme
Y Mochizuki, S Koikegami, S Amari, K Segawa, K Kitaura, T Nakano
Chemical physics letters 406 (4-6), 283-288, 2005
1212005
Intra‐ and intermolecular interactions between cyclic‐AMP receptor protein and DNA: Ab initio fragment molecular orbital study
K Fukuzawa, Y Komeiji, Y Mochizuki, A Kato, T Nakano, S Tanaka
Journal of computational chemistry 27 (8), 948-960, 2006
1102006
Method for epitaxial growth of semiconductor crystal by using halogenide
Y Mochizuki, Y Chiba, T Takada, A Usui
US Patent 5,469,806, 1995
1061995
A configuration analysis for fragment interaction
Y Mochizuki, K Fukuzawa, A Kato, S Tanaka, K Kitaura, T Nakano
Chemical physics letters 410 (4-6), 247-253, 2005
1002005
How Does an SN2 Reaction Take Place in Solution? Full Ab Initio MD Simulations for the Hydrolysis of the Methyl Diazonium Ion
M Sato, H Yamataka, Y Komeiji, Y Mochizuki, T Ishikawa, T Nakano
Journal of the American Chemical Society 130 (8), 2396-2397, 2008
792008
Higher-order correlated calculations based on fragment molecular orbital scheme
Y Mochizuki, K Yamashita, T Nakano, Y Okiyama, K Fukuzawa, N Taguchi, ...
Theoretical Chemistry Accounts 130 (2), 515-530, 2011
772011
Parallelized integral-direct CIS (D) calculations with multilayer fragment molecular orbital scheme
Y Mochizuki, K Tanaka, K Yamashita, T Ishikawa, T Nakano, S Amari, ...
Theoretical Chemistry Accounts 117 (4), 541-553, 2007
722007
Fragment interaction analysis based on local MP2
T Ishikawa, Y Mochizuki, S Amari, T Nakano, H Tokiwa, S Tanaka, ...
Theoretical Chemistry Accounts 118 (5), 937-945, 2007
692007
Fragment molecular orbital based interaction analyses on COVID-19 main protease− inhibitor N3 complex (PDB ID: 6LU7)
R Hatada, K Okuwaki, Y Mochizuki, Y Handa, K Fukuzawa, Y Komeiji, ...
Journal of chemical information and modeling 60 (7), 3593-3602, 2020
682020
Development of the four-body corrected fragment molecular orbital (FMO4) method
T Nakano, Y Mochizuki, K Yamashita, C Watanabe, K Fukuzawa, ...
Chemical Physics Letters 523, 128-133, 2012
652012
Fragment molecular orbital-based molecular dynamics (FMO-MD), a quantum simulation tool for large molecular systems
Y Komeiji, Y Mochizuki, T Nakano, DG Fedorov
Journal of Molecular Structure: THEOCHEM 898 (1-3), 2-7, 2009
652009
A fully quantum mechanical simulation study on the lowest n–π∗ state of hydrated formaldehyde
Y Mochizuki, Y Komeiji, T Ishikawa, T Nakano, H Yamataka
Chemical physics letters 437 (1-3), 66-72, 2007
652007
Theoretical analysis of binding specificity of influenza viral hemagglutinin to avian and human receptors based on the fragment molecular orbital method
T Iwata, K Fukuzawa, K Nakajima, S Aida-Hyugaji, Y Mochizuki, ...
Computational biology and chemistry 32 (3), 198-211, 2008
642008
Comparative study of dehydrogenation of methanol at Pt (1 1 1)/water and Pt (1 1 1)/vacuum interfaces
Y Okamoto, O Sugino, Y Mochizuki, T Ikeshoji, Y Morikawa
Chemical physics letters 377 (1-2), 236-242, 2003
642003
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