| An accurate density functional theory based estimation of p K a values of polar residues combined with experimental data: from amino acids to minimal proteins T Matsui, T Baba, K Kamiya, Y Shigeta Physical Chemistry Chemical Physics 14 (12), 4181-4187, 2012 | 78 | 2012 |
| Simple, yet powerful methodologies for conformational sampling of proteins R Harada, Y Takano, T Baba, Y Shigeta Physical chemistry chemical physics 17 (9), 6155-6173, 2015 | 67 | 2015 |
| A density functional study on the pKa of small polyprotic molecules T Baba, T Matsui, K Kamiya, M Nakano, Y Shigeta International Journal of Quantum Chemistry 114 (17), 1128-1134, 2014 | 37 | 2014 |
| On the induced‐fit mechanism of substrate‐enzyme binding structures of nylon‐oligomer hydrolase T Baba, R Harada, M Nakano, Y Shigeta Journal of Computational Chemistry 35 (16), 1240-1247, 2014 | 26 | 2014 |
| Theoretical study on reaction scheme of silver (I) containing 5-substituted uracils bridge formation T Matsui, H Miyachi, T Baba, Y Shigeta The Journal of Physical Chemistry A 115 (30), 8504-8510, 2011 | 18 | 2011 |
| Nylon-oligomer hydrolase promoting cleavage reactions in unnatural amide compounds K Kamiya, T Baba, M Boero, T Matsui, S Negoro, Y Shigeta The Journal of Physical Chemistry Letters 5 (7), 1210-1216, 2014 | 15 | 2014 |
| Molecular dynamics studies on the mutational structures of a nylon-6 byproduct-degrading enzyme T Baba, K Kamiya, T Matsui, N Shibata, Y Higuchi, T Kobayashi, S Negoro, ... Chemical Physics Letters 507 (1-3), 157-161, 2011 | 15 | 2011 |
| Unraveling the degradation of artificial amide bonds in Nylon oligomer hydrolase: From induced-fit to acylation processes T Baba, M Boero, K Kamiya, H Ando, S Negoro, M Nakano, Y Shigeta Physical Chemistry Chemical Physics 17 (6), 4492 - 4504, 2014 | 12 | 2014 |
| Discovery of attenuation effect of orexin 1 receptor to aversion of nalfurafine: Synthesis and evaluation of D-nor-nalfurafine derivatives and analyses of the three active … Y Nagumo, K Katoh, K Iio, T Saitoh, N Kutsumura, N Yamamoto, ... Bioorganic & Medicinal Chemistry Letters 30 (17), 127360, 2020 | 10 | 2020 |
| Quantal cumulant mechanics and dynamics for multidimensional quantum many‐body clusters Y Shigeta, T Inui, T Baba, K Okuno, H Kuwabara, R Kishi, M Nakano International Journal of Quantum Chemistry 113 (3), 348-355, 2013 | 10 | 2013 |
| Hydration effects on enzyme–substrate complex of nylon oligomer hydrolase: inter-fragment interaction energy study by the fragment molecular orbital method H Ando, Y Shigeta, T Baba, C Watanabe, Y Okiyama, Y Mochizuki, ... Molecular Physics 113 (3-4), 319-326, 2015 | 5 | 2015 |
| Mutations affecting the internal equilibrium of the reaction catalyzed by 6‐aminohexanoate‐dimer hydrolase S Negoro, Y Kawashima, N Shibata, T Kobayashi, T Baba, YH Lee, ... FEBS letters 590 (18), 3133-3143, 2016 | 1 | 2016 |
| Finite‐field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open‐shell singlet molecule in solvents T Inui, Y Shigeta, K Okuno, T Baba, R Kishi, M Nakano Journal of Computational Chemistry 34 (27), 2345-2352, 2013 | 1 | 2013 |
| Integrated Computational Studies on Mutational Effects of a Nylon-Degrading Enzyme T Baba, K Kamiya, Y Shigeta Quantum Systems in Physics, Chemistry, and Biology: Advances in Concepts and …, 2017 | | 2017 |
| 1P042 Molecular dynamics studies on Mutational structures of a Nylon-6 Byproduct-degrading Enzyme (Protein: Structure & Function, The 48th Annual Meeting of the Biophysical … T Baba, K Kamiya, S Negoro Seibutsu Butsuri 50 (supplement2), S26, 2010 | | 2010 |
Yasuteru ShigetaProfessor of Theoretical Biophysics and Chemistry, University of TsukubaVerified email at ccs.tsukuba.ac.jp
