| Generalized‐ensemble algorithms for molecular simulations of biopolymers A Mitsutake, Y Sugita, Y Okamoto Peptide Science: Original Research on Biomolecules 60 (2), 96-123, 2001 | 1034 | 2001 |
| Replica-exchange multicanonical and multicanonical replica-exchange Monte Carlo simulations of peptides. I. Formulation and benchmark test A Mitsutake, Y Sugita, Y Okamoto The Journal of chemical physics 118 (14), 6664-6675, 2003 | 183 | 2003 |
| Universal relation between instantaneous diffusivity and radius of gyration of proteins in aqueous solution E Yamamoto, T Akimoto, A Mitsutake, R Metzler Physical review letters 126 (12), 128101, 2021 | 108 | 2021 |
| Replica-exchange multicanonical and multicanonical replica-exchange Monte Carlo simulations of peptides. II. Application to a more complex system A Mitsutake, Y Sugita, Y Okamoto The Journal of chemical physics 118 (14), 6676-6688, 2003 | 107 | 2003 |
| Replica-exchange simulated tempering method for simulations of frustrated systems A Mitsutake, Y Okamoto Chemical Physics Letters 332 (1-2), 131-138, 2000 | 105 | 2000 |
| Multidimensional generalized-ensemble algorithms for complex systems A Mitsutake, Y Okamoto The Journal of Chemical Physics 130 (21), 2009 | 76 | 2009 |
| Replica-exchange extensions of simulated tempering method A Mitsutake, Y Okamoto The Journal of chemical physics 121 (6), 2491-2504, 2004 | 72 | 2004 |
| Relaxation mode analysis of a peptide system: Comparison with principal component analysis A Mitsutake, H Iijima, H Takano The Journal of chemical physics 135 (16), 2011 | 67 | 2011 |
| Helix-coil transitions of amino-acid homo-oligomers in aqueous solution studied by multicanonical simulations A Mitsutake, Y Okamoto The Journal of Chemical Physics 112 (23), 10638-10647, 2000 | 63 | 2000 |
| Enhanced sampling algorithms A Mitsutake, Y Mori, Y Okamoto Biomolecular Simulations: Methods and Protocols, 153-195, 2013 | 62 | 2013 |
| Analysis of protein folding simulation with moving root mean square deviation Y Maruyama, R Igarashi, Y Ushiku, A Mitsutake Journal of Chemical Information and Modeling 63 (5), 1529-1541, 2023 | 60 | 2023 |
| From multidimensional replica-exchange method to multidimensional multicanonical algorithm and simulated tempering A Mitsutake, Y Okamoto Physical Review E—Statistical, Nonlinear, and Soft Matter Physics 79 (4 …, 2009 | 52 | 2009 |
| Multicanonical algorithm combined with the RISM theory for simulating peptides in aqueous solution A Mitsutake, M Kinoshita, Y Okamoto, F Hirata Chemical Physics Letters 329 (3-4), 295-303, 2000 | 52 | 2000 |
| Relaxation mode analysis and Markov state relaxation mode analysis for chignolin in aqueous solution near a transition temperature A Mitsutake, H Takano The Journal of Chemical Physics 143 (12), 2015 | 42 | 2015 |
| Simulated-tempering replica-exchange method for the multidimensional version A Mitsutake The Journal of chemical physics 131 (9), 2009 | 38 | 2009 |
| Temperature dependence of distributions of conformations of a small peptide A Mitsutake, UHE Hansmann, Y Okamoto Journal of Molecular Graphics and Modelling 16 (4-6), 226-238, 1998 | 37 | 1998 |
| Combination of the replica-exchange Monte Carlo method and the reference interaction site model theory for simulating a peptide molecule in aqueous solution A Mitsutake, M Kinoshita, Y Okamoto, F Hirata The Journal of Physical Chemistry B 108 (49), 19002-19012, 2004 | 36 | 2004 |
| Liquid-solid and solid-solid phase transition of monolayer water: High-density rhombic monolayer ice T Kaneko, J Bai, K Yasuoka, A Mitsutake, XC Zeng The Journal of Chemical Physics 140 (18), 2014 | 34 | 2014 |
| Principal component relaxation mode analysis of an all-atom molecular dynamics simulation of human lysozyme T Nagai, A Mitsutake, H Takano Journal of the Physical Society of Japan 82 (2), 023803, 2013 | 33 | 2013 |
| A solvation‐free‐energy functional: A reference‐modified density functional formulation T Sumi, A Mitsutake, Y Maruyama Journal of computational chemistry 36 (18), 1359-1369, 2015 | 32 | 2015 |
