| Theoretical study on the photoisomerization of azobenzene T Ishikawa, T Noro, T Shoda The Journal of Chemical Physics 115 (16), 7503-7512, 2001 | 240 | 2001 |
| Theoretical study of the prion protein based on the fragment molecular orbital method T Ishikawa, T Ishikura, K Kuwata Journal of computational chemistry 30 (16), 2594-2601, 2009 | 143 | 2009 |
| Prediction of ALK mutations mediating ALK-TKIs resistance and drug re-purposing to overcome the resistance K Okada, M Araki, T Sakashita, B Ma, R Kanada, N Yanagitani, A Horiike, ... EBioMedicine 41, 105-119, 2019 | 113 | 2019 |
| Fragment molecular orbital calculation using the RI-MP2 method T Ishikawa, K Kuwata Chemical Physics Letters 474 (1-3), 195-198, 2009 | 88 | 2009 |
| 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 | 83 | 2008 |
| 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, 541-553, 2007 | 73 | 2007 |
| Fragment interaction analysis based on local MP2 T Ishikawa, Y Mochizuki, S Amari, T Nakano, H Tokiwa, S Tanaka, ... Theoretical Chemistry Accounts 118, 937-945, 2007 | 70 | 2007 |
| 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 | 67 | 2007 |
| Fragment Molecular Orbital method‐based Molecular Dynamics (FMO‐MD) as a simulator for chemical reactions in explicit solvation Y Komeiji, T Ishikawa, Y Mochizuki, H Yamataka, T Nakano Journal of computational chemistry 30 (1), 40-50, 2009 | 64 | 2009 |
| Fragment molecular orbital calculations on large scale systems containing heavy metal atom T Ishikawa, Y Mochizuki, T Nakano, S Amari, H Mori, H Honda, T Fujita, ... Chemical physics letters 427 (1-3), 159-165, 2006 | 58 | 2006 |
| RI-MP2 gradient calculation of large molecules using the fragment molecular orbital method T Ishikawa, K Kuwata The Journal of Physical Chemistry Letters 3 (3), 375-379, 2012 | 50 | 2012 |
| Ab initio fragment molecular orbital study of molecular interactions in liganded retinoid X receptor: specification of residues associated with ligand inducible information … M Ito, K Fukuzawa, T Ishikawa, Y Mochizuki, T Nakano, S Tanaka The Journal of Physical Chemistry B 112 (38), 12081-12094, 2008 | 49 | 2008 |
| Application of the fragment molecular orbital method for determination of atomic charges on polypeptides. II. Towards an improvement of force fields used for classical … Y Okiyama, H Watanabe, K Fukuzawa, T Nakano, Y Mochizuki, ... Chemical Physics Letters 467 (4-6), 417-423, 2009 | 48 | 2009 |
| Fragment molecular orbital calculations on red fluorescent proteins (DsRed and mFruits) N Taguchi, Y Mochizuki, T Nakano, S Amari, K Fukuzawa, T Ishikawa, ... The Journal of Physical Chemistry B 113 (4), 1153-1161, 2009 | 42 | 2009 |
| Age of donor of human mesenchymal stem cells affects structural and functional recovery after cell therapy following ischaemic stroke S Yamaguchi, N Horie, K Satoh, T Ishikawa, T Mori, H Maeda, Y Fukuda, ... Journal of Cerebral Blood Flow & Metabolism 38 (7), 1199-1212, 2018 | 41 | 2018 |
| Application of the fragment molecular orbital method for determination of atomic charges on polypeptides Y Okiyama, H Watanabe, K Fukuzawa, T Nakano, Y Mochizuki, ... Chemical Physics Letters 449 (4-6), 329-335, 2007 | 40 | 2007 |
| Structure-based drug discovery for prion disease using a novel binding simulation D Ishibashi, T Nakagaki, T Ishikawa, R Atarashi, K Watanabe, FA Cruz, ... EBioMedicine 9, 238-249, 2016 | 39 | 2016 |
| Interaction analysis of the native structure of prion protein with quantum chemical calculations T Ishikawa, K Kuwata Journal of Chemical Theory and Computation 6 (2), 538-547, 2010 | 39 | 2010 |
| A designer molecular chaperone against transmissible spongiform encephalopathy slows disease progression in mice and macaques K Yamaguchi, YO Kamatari, F Ono, H Shibata, T Fuse, AE Elhelaly, ... Nature Biomedical Engineering 3 (3), 206-219, 2019 | 34 | 2019 |
| Dynamic polarizability calculation with fragment molecular orbital scheme Y Mochizuki, T Ishikawa, K Tanaka, H Tokiwa, T Nakano, S Tanaka Chemical physics letters 418 (4-6), 418-422, 2006 | 34 | 2006 |
