| Fragment molecular orbital based interaction analyses on COVID-19 main protease− inhibitor N3 complex (PDB ID: 6LU7) R Hatada, K Okuwaki, Y Mochizuki, Y Handa, K Fukuzawa, Y Komeiji, ... Journal of chemical information and modeling 60 (7), 3593-3602, 2020 | 117 | 2020 |
| Self‐degradable lipid‐like materials based on “hydrolysis accelerated by the intra‐particle enrichment of reactant (HyPER)” for messenger RNA delivery H Tanaka, T Takahashi, M Konishi, N Takata, M Gomi, D Shirane, ... Advanced Functional Materials 30 (34), 1910575, 2020 | 98 | 2020 |
| Cm 3+/Eu 3+ induced structural, mechanistic and functional implications for calmodulin B Drobot, M Schmidt, Y Mochizuki, T Abe, K Okuwaki, F Brulfert, S Falke, ... Physical Chemistry Chemical Physics 21 (38), 21213-21222, 2019 | 47 | 2019 |
| Dissipative particle dynamics (DPD) simulations with fragment molecular orbital (FMO) based effective parameters for 1-Palmitoyl-2-oleoyl phosphatidyl choline (POPC) membrane H Doi, K Okuwaki, Y Mochizuki, T Ozawa, K Yasuoka Chemical Physics Letters 684, 427-432, 2017 | 36 | 2017 |
| Theoretical analyses on water cluster structures in polymer electrolyte membrane by using dissipative particle dynamics simulations with fragment molecular orbital based … K Okuwaki, Y Mochizuki, H Doi, S Kawada, T Ozawa, K Yasuoka RSC advances 8 (60), 34582-34595, 2018 | 33 | 2018 |
| Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculations K Akisawa, R Hatada, K Okuwaki, Y Mochizuki, K Fukuzawa, Y Komeiji, ... RSC advances 11 (6), 3272-3279, 2021 | 31 | 2021 |
| Fragment molecular orbital based parametrization procedure for mesoscopic structure prediction of polymeric materials K Okuwaki, Y Mochizuki, H Doi, T Ozawa The Journal of Physical Chemistry B 122 (1), 338-347, 2018 | 29 | 2018 |
| Dynamic cooperativity of ligand–residue interactions evaluated with the fragment molecular orbital method S Tanaka, S Tokutomi, R Hatada, K Okuwaki, K Akisawa, K Fukuzawa, ... The Journal of Physical Chemistry B 125 (24), 6501-6512, 2021 | 24 | 2021 |
| Statistical interaction analyses between SARS-CoV-2 main protease and inhibitor N3 by combining molecular dynamics simulation and fragment molecular orbital calculation R Hatada, K Okuwaki, K Akisawa, Y Mochizuki, Y Handa, K Fukuzawa, ... Applied Physics Express 14 (2), 027003, 2021 | 21 | 2021 |
| Folding simulation of small proteins by dissipative particle dynamics (DPD) with non-empirical interaction parameters based on fragment molecular orbital calculations K Okuwaki, H Doi, K Fukuzawa, Y Mochizuki Applied Physics Express 13 (1), 017002, 2019 | 21 | 2019 |
| Destabilization of DNA through interstrand crosslinking by UO 2 2+ A Rossberg, T Abe, K Okuwaki, A Barkleit, K Fukuzawa, T Nakano, ... Chemical communications 55 (14), 2015-2018, 2019 | 20 | 2019 |
| Variational quantum eigensolver simulations with the multireference unitary coupled cluster ansatz: a case study of the C 2v quasi-reaction pathway of beryllium insertion into … K Sugisaki, T Kato, Y Minato, K Okuwaki, Y Mochizuki Physical Chemistry Chemical Physics 24 (14), 8439-8452, 2022 | 18 | 2022 |
| Interaction analysis on the SARS-CoV-2 Spike protein receptor binding domain using visualization of the interfacial electrostatic complementarity T Ishikawa, H Ozono, K Akisawa, R Hatada, K Okuwaki, Y Mochizuki The Journal of Physical Chemistry Letters 12 (46), 11267-11272, 2021 | 18 | 2021 |
| Stabilization mechanism for a nonfibrillar amyloid β oligomer based on formation of a hydrophobic core determined by dissipative particle dynamics R Kawai, S Chiba, K Okuwaki, R Kanada, H Doi, M Ono, Y Mochizuki, ... ACS Chemical Neuroscience 11 (3), 385-394, 2020 | 18 | 2020 |
| The seventh blind test of crystal structure prediction: structure generation methods LM Hunnisett, J Nyman, N Francia, NS Abraham, CS Adjiman, ... Structural Science 80 (6), 2024 | 17 | 2024 |
| An automated framework to evaluate effective interaction parameters for dissipative particle dynamics simulations based on the fragment molecular orbital (FMO) method K Okuwaki, H Doi, Y Mochizuki JOURNAL OF COMPUTER CHEMISTRY-JAPAN 17 (2), 102-109, 2018 | 16 | 2018 |
| The seventh blind test of crystal structure prediction: structure ranking methods LM Hunnisett, N Francia, J Nyman, NS Abraham, S Aitipamula, T Alkhidir, ... Structural Science 80 (6), 2024 | 14 | 2024 |
| The ABINIT-MP Program Y Mochizuki, T Nakano, K Sakakura, Y Okiyama, H Watanabe, K Kato, ... Recent Advances of the Fragment Molecular Orbital Method: Enhanced …, 2021 | 14 | 2021 |
| Prediction of binding pose and affinity of Nelfinavir, a SARS-CoV-2 main protease repositioned drug, by combining docking, molecular dynamics, and fragment molecular orbital … Y Handa, K Okuwaki, Y Kawashima, R Hatada, Y Mochizuki, Y Komeiji, ... The Journal of Physical Chemistry B 128 (10), 2249-2265, 2024 | 11 | 2024 |
| Fragment molecular orbital based interaction analyses on complexes between SARS-CoV-2 RBD variants and ACE2 K Akisawa, R Hatada, K Okuwaki, S Kitahara, Y Tachino, Y Mochizuki, ... Japanese Journal of Applied Physics 60 (9), 090901, 2021 | 11 | 2021 |
Yuji MochizukiRikkyo University, Professorכתובת אימייל מאומתת בדומיין rikkyo.ac.jp