| Energy landscape of a peptide consisting of α‐helix, 310‐helix, β‐turn, β‐hairpin, and other disordered conformations J Higo, N Ito, M Kuroda, S Ono, N Nakajima, H Nakamura Protein Science 10 (6), 1160-1171, 2001 | 90 | 2001 |
| AMBER-based hybrid force field for conformational sampling of polypeptides N Kamiya, YS Watanabe, S Ono, J Higo Chemical physics letters 401 (1-3), 312-317, 2005 | 75 | 2005 |
| Peptide free‐energy profile is strongly dependent on the force field: Comparison of C96 and AMBER95 S Ono, N Nakajima, J Higo, H Nakamura Journal of computational chemistry 21 (9), 748-762, 2000 | 72 | 2000 |
| Conformation and permeability: cyclic hexapeptide diastereomers S Ono, MR Naylor, CE Townsend, C Okumura, O Okada, RS Lokey Journal of chemical information and modeling 59 (6), 2952-2963, 2019 | 61 | 2019 |
| Density functional study of the radical reactions of 3-methyl-1-phenyl-2-pyrazolin-5-one (MCI-186): implication for the biological function of MCI-186 as a highly potent … S Ono, K Okazaki, M Sakurai, Y Inoue The Journal of Physical Chemistry A 101 (20), 3769-3775, 1997 | 57 | 1997 |
| Drug‐like properties in macrocycles above MW 1000: backbone rigidity versus side‐chain lipophilicity A Furukawa, J Schwochert, CR Pye, D Asano, QD Edmondson, ... Angewandte Chemie International Edition 59 (48), 21571-21577, 2020 | 54 | 2020 |
| The multicanonical weighted histogram analysis method for the free-energy landscape along structural transition paths S Ono, N Nakajima, J Higo, H Nakamura Chemical physics letters 312 (2-4), 247-254, 1999 | 47 | 1999 |
| Energy landscape of a β-hairpin peptide in explicit water studied by multicanonical molecular dynamics J Higo, OV Galzitskaya, S Ono, H Nakamura Chemical physics letters 337 (1-3), 169-175, 2001 | 42 | 2001 |
| Lead optimization of [(S)-γ-(arylamino) prolyl] thiazolidine focused on γ-substituent: indoline compounds as potent DPP-IV inhibitors H Sakashita, F Akahoshi, T Yoshida, H Kitajima, Y Hayashi, S Ishii, ... Bioorganic & Medicinal Chemistry 15 (2), 641-655, 2007 | 31 | 2007 |
| Cyclosporin A: conformational complexity and chameleonicity S Ono, MR Naylor, CE Townsend, C Okumura, O Okada, HW Lee, ... Journal of chemical information and modeling 61 (11), 5601-5613, 2021 | 28 | 2021 |
| High-precision atomic charge prediction for protein systems using fragment molecular orbital calculation and machine learning K Kato, T Masuda, C Watanabe, N Miyagawa, H Mizouchi, S Nagase, ... Journal of Chemical Information and Modeling 60 (7), 3361-3368, 2020 | 25 | 2020 |
| A new amino acid for improving permeability and solubility in macrocyclic peptides through side chain-to-backbone hydrogen bonding J Taechalertpaisarn, S Ono, O Okada, TC Johnstone, RS Lokey Journal of medicinal chemistry 65 (6), 5072-5084, 2022 | 18 | 2022 |
| Calibration of force‐field dependency in free energy landscapes of peptide conformations by quantum chemical calculations S Ono, M Kuroda, J Higo, N Nakajima, H Nakamura Journal of computational chemistry 23 (4), 470-476, 2002 | 14 | 2002 |
| Identifying the cellular target of cordyheptapeptide A and synthetic derivatives VG Klein, WM Bray, HY Wang, Q Edmondson, J Schwochert, S Ono, ... ACS chemical biology 16 (8), 1354-1364, 2021 | 6 | 2021 |
| Prediction of the binding affinity of compounds with diverse scaffolds by MP-CAFEE O Okada, H Yamashita, K Takedomi, S Ono, S Sunada, H Kubodera Biophysical Chemistry 180, 119-126, 2013 | 5 | 2013 |
| A local QSAR model based on the stability of nitrenium ions to support the ICH M7 expert review on the mutagenicity of primary aromatic amines A Furukawa, S Ono, K Yamada, N Torimoto, M Asayama, S Muto Genes and Environment 44 (1), 10, 2022 | 4 | 2022 |
| A general ab initio approach for free energy landscapes of biological molecules around the transition states Fusion of the classical molecular mechanics simulation and the … H Nakamura, S Ono, J Higo Proceedings of the Japan Academy, Series B 75 (10), 291-294, 1999 | 4 | 1999 |
| Peptide Free Energy Landscapes Calibrated by Molecular Orbital Calculations S Ono, M Kuroda, J Higo, N Kamiya, N Nakajima, H Nakamura Journal of Biological Physics 28, 427-437, 2002 | 1 | 2002 |
| Membrane Permeability in a Large Macrocyclic Peptide Driven by a Saddle-Shaped Conformation JH Faris, E Adaligil, N Popovych, S Ono, M Takahashi, H Nguyen, E Plise, ... Journal of the American Chemical Society, 2024 | | 2024 |
| Analysis of the free energy landscape of a peptide molecule N Nakajima, S Ono, J Higo, A Kidera, H Nakamura AIP Conference Proceedings 519 (1), 412-418, 2000 | | 2000 |
Nakamura Haruki大阪大学蛋白質研究所Zweryfikowany adres z protein.osaka-u.ac.jp
