| Fragment molecular orbital method: analytical energy gradients K Kitaura, SI Sugiki, T Nakano, Y Komeiji, M Uebayasi Chemical physics letters 336 (1-2), 163-170, 2001 | 247 | 2001 |
| Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems S Tanaka, Y Mochizuki, Y Komeiji, Y Okiyama, K Fukuzawa Physical Chemistry Chemical Physics 16 (22), 10310-10344, 2014 | 235 | 2014 |
| Fragment molecular orbital method: application to molecular dynamics simulation,‘ab initio FMO-MD’ Y Komeiji, T Nakano, K Fukuzawa, Y Ueno, Y Inadomi, T Nemoto, ... Chemical physics letters 372 (3-4), 342-347, 2003 | 125 | 2003 |
| Intra‐ and intermolecular interactions between cyclic‐AMP receptor protein and DNA: Ab initio fragment molecular orbital study K Fukuzawa, Y Komeiji, Y Mochizuki, A Kato, T Nakano, S Tanaka Journal of computational chemistry 27 (8), 948-960, 2006 | 110 | 2006 |
| Fast and accurate molecular dynamics simulation of a protein using a special‐purpose computer Y Komeiji, M Uebayasi, R Takata, A Shimizu, K Itsukashi, M Taiji Journal of Computational Chemistry 18 (12), 1546-1563, 1997 | 110 | 1997 |
| How does an SN2 reaction take place in solution? Full ab initio MD simulations for the hydrolysis of the methyl diazonium ion M Sato, H Yamataka, Y Komeiji, Y Mochizuki, T Ishikawa, T Nakano Journal of the American Chemical Society 130 (8), 2396-2397, 2008 | 79 | 2008 |
| Molecular dynamics simulations revealed Ca2+-dependent conformational change of calmodulin Y Komeiji, Y Ueno, M Uebayasi FEBS letters 521 (1-3), 133-139, 2002 | 76 | 2002 |
| Computational observation of an ion permeation through a channel protein A Suenaga, Y Komeiji, M Uebayasi, T Meguro, M Saito, I Yamato Bioscience reports 18 (1), 39-48, 1998 | 76 | 1998 |
| Change in a protein's electronic structure induced by an explicit solvent: An ab initio fragment molecular orbital study of ubiquitin Y Komeiji, T Ishida, DG Fedorov, K Kitaura Journal of Computational Chemistry 28 (10), 1750-1762, 2007 | 74 | 2007 |
| 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 | 68 | 2020 |
| Fragment molecular orbital-based molecular dynamics (FMO-MD), a quantum simulation tool for large molecular systems Y Komeiji, Y Mochizuki, T Nakano, DG Fedorov Journal of Molecular Structure: THEOCHEM 898 (1-3), 2-7, 2009 | 65 | 2009 |
| A fully quantum mechanical simulation study on the lowest n–π∗ state of hydrated formaldehyde Y Mochizuki, Y Komeiji, T Ishikawa, T Nakano, H Yamataka Chemical physics letters 437 (1-3), 66-72, 2007 | 65 | 2007 |
| Fragment Molecular Orbital method‐based Molecular Dynamics (FMO‐MD) as a simulator for chemical reactions in explicit solvation Y Komeiji, T Ishikawa, Y Mochizuki, H Yamataka, T Nakano Journal of computational chemistry 30 (1), 40-50, 2009 | 62 | 2009 |
| Three-body expansion and generalized dynamic fragmentation improve the fragment molecular orbital-based molecular dynamics (FMO-MD) Y Komeiji, Y Mochizuki, T Nakano Chemical Physics Letters 484 (4-6), 380-386, 2010 | 60 | 2010 |
| A molecular dynamics study of solvent behavior around a protein Y Komeiji, M Uebayasi, J Someya, I Yamato Proteins: Structure, Function, and Bioinformatics 16 (3), 268-277, 1993 | 60 | 1993 |
| PEACH 4 with ABINIT-MP: a general platform for classical and quantum simulations of biological molecules. Y Komeiji, Y Inadomi, T Nakano Computational Biology and Chemistry 28 (2), 155-161, 2004 | 57 | 2004 |
| Fragment molecular orbital calculations on large scale systems containing heavy metal atom T Ishikawa, Y Mochizuki, T Nakano, S Amari, H Mori, H Honda, T Fujita, ... Chemical physics letters 427 (1-3), 159-165, 2006 | 55 | 2006 |
| Fragment molecular orbital-based molecular dynamics (FMO-MD) method with MP2 gradient Y Mochizuki, T Nakano, Y Komeiji, K Yamashita, Y Okiyama, ... Chemical Physics Letters 504 (1-3), 95-99, 2011 | 45 | 2011 |
| Visualization analysis of inter-fragment interaction energies of CRP–cAMP–DNA complex based on the fragment molecular orbital method I Kurisaki, K Fukuzawa, Y Komeiji, Y Mochizuki, T Nakano, J Imada, ... Biophysical chemistry 130 (1-2), 1-9, 2007 | 45 | 2007 |
| Ab initio fragment molecular orbital (FMO) method applied to analysis of the ligand–protein interaction in a pheromone-binding protein T Nemoto, DG Fedorov, M Uebayasi, K Kanazawa, K Kitaura, Y Komeiji Computational Biology and Chemistry 29 (6), 434-439, 2005 | 43 | 2005 |
Yuji MochizukiRikkyo University, ProfessorBestätigte E-Mail-Adresse bei rikkyo.ac.jp
