| 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 | 133 | 2008 |
| 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 | 64 | 2008 |
| Large-scale FMO-MP3 calculations on the surface proteins of influenza virus, hemagglutinin (HA) and neuraminidase (NA) Y Mochizuki, K Yamashita, K Fukuzawa, K Takematsu, H Watanabe, ... Chemical Physics Letters 493 (4-6), 346-352, 2010 | 61 | 2010 |
| Possibility of mutation prediction of influenza hemagglutinin by combination of hemadsorption experiment and quantum chemical calculation for antibody binding K Takematsu, K Fukuzawa, K Omagari, S Nakajima, K Nakajima, ... The Journal of Physical Chemistry B 113 (15), 4991-4994, 2009 | 59 | 2009 |
| Incorporation of solvation effects into the fragment molecular orbital calculations with the Poisson–Boltzmann equation H Watanabe, Y Okiyama, T Nakano, S Tanaka Chemical Physics Letters 500 (1-3), 116-119, 2010 | 50 | 2010 |
| Visualization analysis of inter-fragment interaction energies of CRP–cAMP–DNA complex based on the fragment molecular orbital method I Kurisaki, K Fukuzawa, Y Komeiji, Y Mochizuki, T Nakano, J Imada, ... Biophysical chemistry 130 (1-2), 1-9, 2007 | 50 | 2007 |
| 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 |
| Discovery of novel spiroindoline derivatives as selective tankyrase inhibitors F Shirai, T Tsumura, Y Yashiroda, H Yuki, H Niwa, S Sato, T Chikada, ... Journal of Medicinal Chemistry 62 (7), 3407-3427, 2019 | 47 | 2019 |
| Theoretical analysis of activity cliffs among benzofuranone-class Pim1 inhibitors using the fragment molecular orbital method with molecular mechanics Poisson–Boltzmann surface … C Watanabe, H Watanabe, K Fukuzawa, LJ Parker, Y Okiyama, H Yuki, ... Journal of chemical information and modeling 57 (12), 2996-3010, 2017 | 46 | 2017 |
| Molecular dynamics simulation study on the structural stabilities of polyglutamine peptides H Ogawa, M Nakano, H Watanabe, EB Starikov, SM Rothstein, S Tanaka Computational biology and chemistry 32 (2), 102-110, 2008 | 45 | 2008 |
| Ab initio quantum-chemical study on emission spectra of bioluminescent luciferases by fragment molecular orbital method A Tagami, N Ishibashi, D Kato, N Taguchi, Y Mochizuki, H Watanabe, ... Chemical Physics Letters 472 (1-3), 118-123, 2009 | 42 | 2009 |
| 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 |
| Effects of salt addition on strength and dynamics of hydrophobic interactions T Fujita, H Watanabe, S Tanaka Chemical physics letters 434 (1-3), 42-48, 2007 | 38 | 2007 |
| Development of an automated fragment molecular orbital (FMO) calculation protocol toward construction of quantum mechanical calculation database for large biomolecules C Watanabe, H Watanabe, Y Okiyama, D Takaya, K Fukuzawa, S Tanaka, ... Chem-Bio Informatics Journal 19, 5-18, 2019 | 35 | 2019 |
| Roles of K151 and D180 in L‐2‐haloacid dehalogenase from Pseudomonas sp. YL: Analysis by molecular dynamics and ab initio fragment molecular orbital … T Nakamura, A Yamaguchi, H Kondo, H Watanabe, T Kurihara, N Esaki, ... Journal of computational chemistry 30 (16), 2625-2634, 2009 | 35 | 2009 |
| Comparative characterization of short monomeric polyglutamine peptides by replica exchange molecular dynamics simulation M Nakano, H Watanabe, SM Rothstein, S Tanaka The journal of physical chemistry B 114 (20), 7056-7061, 2010 | 30 | 2010 |
| Towards good correlation between fragment molecular orbital interaction energies and experimental IC50 for ligand binding: A case study of p38 MAP kinase Y Sheng, H Watanabe, K Maruyama, C Watanabe, Y Okiyama, T Honma, ... Computational and Structural Biotechnology Journal 16, 421-434, 2018 | 26 | 2018 |
| Application of singular value decomposition to the inter-fragment interaction energy analysis for ligand screening K Maruyama, Y Sheng, H Watanabe, K Fukuzawa, S Tanaka Computational and Theoretical Chemistry 1132, 23-34, 2018 | 25 | 2018 |
| Computational analysis of the interaction energies between amino acid residues of the measles virus hemagglutinin and its receptors F Xu, S Tanaka, H Watanabe, Y Shimane, M Iwasawa, K Ohishi, ... Viruses 10 (5), 236, 2018 | 25 | 2018 |
| Ab initio path integral molecular dynamics based on fragment molecular orbital method T Fujita, H Watanabe, S Tanaka Journal of the Physical Society of Japan 78 (10), 104723, 2009 | 25 | 2009 |
Kaori FukuzawaOsaka UniversityBestätigte E-Mail-Adresse bei phs.osaka-u.ac.jp
