Art

J-GLOBAL ID：201702281905601541   Reference number：17A0861021

Molecular Dynamics Study of the Correlation between the Solvation Structures and the Antifouling Properties of Three Types of Betaine Moieties

3種類のベタイン部位の溶媒和構造と防汚性との相関性についての分子動力学的検討

Author (6)： Nagumo Ryo (Department of Life Science and Applied Chemistry, Nagoya Institute of Technology) ,  Suzuki Ryoya (Department of Life Science and Applied Chemistry, Nagoya Institute of Technology) ,  Miyake Takaaki (Department of Life Science and Applied Chemistry, Nagoya Institute of Technology) ,  Furukawa Haruki (Department of Life Science and Applied Chemistry, Nagoya Institute of Technology) ,  Iwata Shuichi (Department of Life Science and Applied Chemistry, Nagoya Institute of Technology) ,  Mori Hideki (Department of Life Science and Applied Chemistry, Nagoya Institute of Technology)
Material： Journal of Chemical Engineering of Japan  (J Chem Eng Jpn)
Volume： 50  Issue： 5  Page： 333-338(J-STAGE)  Publication year： 2017 
JST Material Number： S0629A  ISSN： 0021-9592  CODEN： JCEJAQ  Document type： Article
Article type： 原著論文  Country of issue： Japan (JPN)  Language： ENGLISH (EN)

Thesaurus term： computer simulation ,  *molecular dynamics ,  *antifouling property ,  zwitterion ,  *solvation ,  water ,  alkane
Semi thesaurus term： Molecular Dynamics Simulation

Author keywords (10)： CMB ,  Hydration ,  Membrane Fouling ,  MPC ,  SPB ,  CMB ,  Hydration ,  Membrane Fouling ,  MPC ,  SPB

JST classification (1)： Other properties of polymer solids  (CG02025L)

Substance index (1)： Hexane

Reference (23)：

• Ahmed, A. and S. I. Sandler; “Solvation Free Energies and Hydration Structure of N-Methyl-p-nitroaniline,” J. Chem. Phys., 136, 154505 (2012)
• Berendsen, H. J. C., J. P. M. Postma, W. F. van Gunsteren, A. DiNola and J. R. Haak; “Molecular Dynamics With Coupling to an External Bath,” J. Chem. Phys., 81, 3684-3690 (1984)
• Case, D. A., T. A. Darden, T. E. Cheatham III, C. L. Simmerling, J. Wang, R. E. Duke, R. Luo, R. C. Walker, W. Zhang, K. M. Merz, B. Roberts, S. Hayik, A. Roitberg, G. Seabra, J. Swails, A. W. Goetz, I. Kolossváry, K. F. Wong, F. Paesani, J. Vanicek, R. M. Wolf, J. Liu, X. Wu, S. R. Brozell, T. Steinbrecher, H. Gohlke, Q. Cai, X. Ye, J. Wang, M.-J. Hsieh, G. Cui, D. R. Roe, D. H. Mathews, M. G. Seetin, R. Salomon-Ferrer, C. Sagui, V. Babin, T. Luchko, S. Gusarov, A. Kovalenko and P. A. Kollman; AMBER 12, University of California, San Francisco (2012)
• Chen, S. F., J. Zheng, L. Y. Li and S. Y. Jiang; “Strong Resistance of Phosphorylcholine Self-Assembled Monolayers to Protein Adsorption: Insights into Nonfouling Properties of Zwitterionic Materials,” J. Am. Chem. Soc., 127, 14473-14478 (2005)
• Essmann, U., L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen; “A Smooth Particle Mesh Ewald Method,” J. Chem. Phys., 103, 8577-8593 (1995)

Terms in the title (5)： ベタイン ,  溶媒和 ,  防汚性 ,  相関性 ,  分子動力学