화학공학소재연구정보센터
검색결과 : 277건
No. Article
91 Three-body expansion and generalized dynamic fragmentation improve the fragment molecular orbital-based molecular dynamics (FMO-MD)
Komeiji Y, Mochizuki Y, Nakano T
Chemical Physics Letters, 484(4-6), 380, 2010
92 Fragment molecular orbital-based molecular dynamics (FMO-MD) simulations on hydrated Zn(II) ion
Fujiwara T, Mochizuki Y, Komeiji Y, Okiyama Y, Mori H, Nakano T, Miyoshi E
Chemical Physics Letters, 490(1-3), 41, 2010
93 Acceleration of fragment molecular orbital calculations with Cholesky decomposition approach
Okiyama Y, Nakano T, Yamashita K, Mochizuki Y, Taguchi N, Tanaka S
Chemical Physics Letters, 490(1-3), 84, 2010
94 Large-scale FMO-MP3 calculations on the surface proteins of influenza virus, hemagglutinin (HA) and neuraminidase (NA)
Mochizuki Y, Yamashita K, Fukuzawa K, Takematsu K, Watanabe H, Taguchi N, Okiyama Y, Tsuboi M, Nakano T, Tanaka S
Chemical Physics Letters, 493(4-6), 346, 2010
95 Incorporation of solvation effects into the fragment molecular orbital calculations with the Poisson-Boltzmann equation
Watanabe H, Okiyama Y, Nakano T, Tanaka S
Chemical Physics Letters, 500(1-3), 116, 2010
96 A Reactive Helix: Synthesis, Chemical Modification, and Polymerization of an Optically Active Polymethacrylate
Sakamoto T, Nishikawa T, Fukuda Y, Sato S, Nakano T
Macromolecules, 43(14), 5956, 2010
97 Influence of additional external pressure on optical emission intensity in liquid-phase laser ablation
Takada N, Nakano T, Sasaki K
Applied Surface Science, 255(24), 9572, 2009
98 Demethylallosamidin, a chitinase inhibitor, suppresses airway inflammation and hyperresponsiveness
Matsumoto T, Inoue H, Sato Y, Kita Y, Nakano T, Noda N, Eguchi-Tsuda M, Moriwaki A, Kan-o K, Matsumoto K, Shimizu T, Nagasawa H, Sakuda S, Nakanishi Y
Biochemical and Biophysical Research Communications, 390(1), 103, 2009
99 Application of the fragment molecular orbital method for determination of atomic charges on polypeptides. II. Towards an improvement of force fields used for classical molecular dynamics simulations
Okiyama Y, Watanabe H, Fukuzawa K, Nakano T, Mochizuki Y, Ishikawa T, Ebina K, Tanaka S
Chemical Physics Letters, 467(4-6), 417, 2009
100 Accuracy of fragmentation in ab initio calculations of hydrated sodium cation
Fujita T, Fukuzawa K, Mochizuki Y, Nakano T, Tanaka S
Chemical Physics Letters, 478(4-6), 295, 2009