| pH replica‐exchange method based on discrete protonation states SG Itoh, A Damjanović, BR Brooks Proteins: Structure, Function, and Bioinformatics 79 (12), 3420-3436, 2011 | 149 | 2011 |
| Explicit symplectic integrators of molecular dynamics algorithms for rigid-body molecules in the canonical, isobaric-isothermal, and related ensembles H Okumura, SG Itoh, Y Okamoto The Journal of chemical physics 126 (8), 2007 | 114 | 2007 |
| Amyloid fibril disruption by ultrasonic cavitation: nonequilibrium molecular dynamics simulations H Okumura, SG Itoh Journal of the American Chemical Society 136 (30), 10549-10552, 2014 | 97 | 2014 |
| Replica-permutation method with the Suwa–Todo algorithm beyond the replica-exchange method SG Itoh, H Okumura Journal of chemical theory and computation 9 (1), 570-581, 2013 | 97 | 2013 |
| Structural basis of TRPA1 inhibition by HC-030031 utilizing species-specific differences R Gupta, S Saito, Y Mori, SG Itoh, H Okumura, M Tominaga Scientific reports 6 (1), 37460, 2016 | 69 | 2016 |
| Hamiltonian replica‐permutation method and its applications to an alanine dipeptide and amyloid‐β (29–42) peptides SG Itoh, H Okumura Journal of Computational Chemistry 34 (29), 2493-2497, 2013 | 63 | 2013 |
| Replica-exchange method in van der Waals radius space: Overcoming steric restrictions for biomolecules SG Itoh, H Okumura, Y Okamoto The Journal of chemical physics 132 (13), 2010 | 62 | 2010 |
| Structural and fluctuational difference between two ends of Aβ amyloid fibril: MD simulations predict only one end has open conformations H Okumura, SG Itoh Scientific reports 6 (1), 38422, 2016 | 61 | 2016 |
| Dimerization process of amyloid-β (29–42) studied by the Hamiltonian replica-permutation molecular dynamics simulations SG Itoh, H Okumura The Journal of Physical Chemistry B 118 (39), 11428-11436, 2014 | 56 | 2014 |
| Amyloid-β (29− 42) dimer formations studied by a multicanonical− multioverlap molecular dynamics simulation SG Itoh, Y Okamoto The Journal of Physical Chemistry B 112 (10), 2767-2770, 2008 | 55 | 2008 |
| Free-energy calculation via mean-force dynamics using a logarithmic energy landscape T Morishita, SG Itoh, H Okumura, M Mikami Physical Review E 85 (6), 066702, 2012 | 50 | 2012 |
| Effects of a hydrophilic/hydrophobic interface on amyloid-β peptides studied by molecular dynamics simulations and NMR experiments SG Itoh, M Yagi-Utsumi, K Kato, H Okumura The Journal of Physical Chemistry B 123 (1), 160-169, 2018 | 47 | 2018 |
| Generalized-ensemble algorithms for molecular dynamics simulations SG Itoh, H Okumura, Y Okamoto Molecular Simulation 33 (1-2), 47-56, 2007 | 44 | 2007 |
| Oligomer formation of amyloid-β (29–42) from its monomers using the Hamiltonian replica-permutation molecular dynamics simulation SG Itoh, H Okumura The Journal of Physical Chemistry B 120 (27), 6555-6561, 2016 | 43 | 2016 |
| Multi-overlap molecular dynamics methods for biomolecular systems SG Itoh, Y Okamoto Chemical physics letters 400 (4-6), 308-313, 2004 | 40 | 2004 |
| Transformation of a design peptide between the α-helix and β-hairpin structures using a helix-strand replica-exchange molecular dynamics simulation H Okumura, SG Itoh Physical Chemistry Chemical Physics 15 (33), 13852-13861, 2013 | 38 | 2013 |
| Dynamic views of the Fc region of immunoglobulin G provided by experimental and computational observations S Yanaka, R Yogo, R Inoue, M Sugiyama, SG Itoh, H Okumura, ... Antibodies 8 (3), 39, 2019 | 37 | 2019 |
| Coulomb replica‐exchange method: Handling electrostatic attractive and repulsive forces for biomolecules SG Itoh, H Okumura Journal of Computational Chemistry 34 (8), 622-639, 2013 | 33 | 2013 |
| Theoretical studies of transition states by the multioverlap molecular dynamics methods SG Itoh, Y Okamoto The Journal of chemical physics 124 (10), 2006 | 32 | 2006 |
| Effective sampling in the configurational space of a small peptide by the multicanonical-multioverlap algorithm SG Itoh, Y Okamoto Physical Review E 76 (2), 026705, 2007 | 30 | 2007 |
