Quantum mechanical/effective fragment potential molecular dynamics (QM/EFP-MD) study on intra-molecular proton transfer of glycine in water

Chemical Physics Letters

Volumn 539-540, Issue , 2012, Pages 218-221

  Choi, Cheol Ho ^a   Re, Suyong ^b   Feig, Michael ^c   Sugita, Yuji ^b  

^a Kyungpook National University   (South Korea)

^b RIKEN   (Japan)

^c MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DRIVING FORCES; FRAGMENT POTENTIAL; FREE ENERGY CHANGE; MOLECULAR DYNAMICS METHODS; QUANTUM MECHANICAL; REACTION BARRIERS;

AMINO ACIDS; MOLECULAR STRUCTURE; PROTON TRANSFER; QUANTUM THEORY; REACTION KINETICS;

MOLECULAR DYNAMICS;

EID: 84862662877     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.05.014     Document Type: Article

References (27)

1. D.A. Case J. Comput. Chem. 26 2005 1668
2. A.D. MacKerell Jr. J. Phys. Chem. B 102 1998 586
3. D. Van Der Spoel, E. Lindahl, B. Hess, G. Groenhof, A.E. Mark, and H.J. Berendsen J. Comput. Chem. 26 2005 1701
4. A. Masunov, and T. Lazaridis J. Am. Chem. Soc. 125 2003 1722
5. R. Car, and M. Parrinello Phys. Rev. Lett. 55 1985 2471
6. Y. Komeiji Chem. Phys. Lett. 372 2003 342
7. M.J. Field, and P.A. Bash M. Karplus J. Comp. Chem. 11 1990 700
8. J. Gao J. Chem. Phys. 109 1998 2346
9. W. Xie, M. Orozco, D.G. Truhlar, and J. Gao J. Chem. Theory. Comput. 5 2009 459
10. M.S. Gordon, D.G. Fedorov, S.R. Pruitt, and L.V. Slipchenko Chem. Rev. 112 2012 632
11. P.N. Day J. Chem. Phys. 105 1996 1968
12. H.J.C. Berendsen, J.R. Grigera, and T.P. Straatsma J. Phys. Chem. 91 1987 6269
13. P.N. Day, R. Pachter, M.S. Gordon, and G.N. Merrill J. Chem. Phys. 112 2000 2063
14. H.M. Netzloff, and M.S. Gordon J. Chem. Phys. 121 2004 2711
15. I. Adamovic, and M.S. Gordon J. Phys. Chem. A 109 2005 1629
16. P. Bandyopadhyay, and M.S. Gordon J. Chem. Phys. 113 2000 1104
17. P. Arora, L.V. Slipchenko, S.P. Webb, A. Defusco, and M.S. Gordon J. Phys. Chem. A 114 2010 6742
18. B. Brooks, R. Bruccoleri, B. Olafson, D. States, S. Swaminathan, and M. Karplus J. Comput. Chem. 4 1983 187
19. A. Grossfield, 'WHAM: the weighted histogram analysis method', version 2.0.6, Available from: http://membrane.urmc.rochester.edu/content/wham.
20. G. Wada, E. Tamura, M. Okina, and M. Nakamura Bull. Chem. Soc. Jpn. 55 1982 3064
21. M.A. Slifkin, and S.M. Ali J. Mol. Liq. 28 1984 215
22. J.H. Jensen, and M.S. Gordon J. Am. Chem. Soc. 113 1991 7917
23. C.M. Aikens, and M.S. Gordon J. AM. Chem. Soc. 128 2006 12835
24. H. Takahashi, Y. Kawashima, T. Nitta, and N. Matubayasi J. Chem. Phys. 123 2005 124504
25. K. Leung, and S.B. Rempe J. Chem. Phys. 122 2005 184506
26. N. Takenaka, Y. Kitamura, Y. Koyano, T. Asada, and M. Nagaoka Theor. Chem. Acc. 130 2011 215
27. G.S. Hammond J. Am. Chem. Soc. 77 1955 334