| ATOMIC AND MOLECULAR PHYSICS |
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Interaction between B-Doped C60 Fullerene and Glycine Amino Acid from First-Principles Simulation |
M. D. Ganji, H. Yazdani |
| Department of Chemistry, Islamic Azad University, Ghaemshahrbranch, Mazandaran, Iran |
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| Cite this article: |
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M. D. Ganji, H. Yazdani 2010 Chin. Phys. Lett. 27 043102 |
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Abstract The possibility of formation of complexes between glycine and boron doped C60 (C59B) fullerene is investigated and compared with that of C60 fullerene by using the density functional theory calculations. It has been found that the binding of glycine to C59B generated the most stable complexes via its carbonyl oxygen active site, with a binding energy of -37.89 kcal/mol, while the glycine molecule prefers to bind to the pure C60 cage via its amino nitrogen active site, consistent with the recent experimental and theoretical studies. We have also tested the stability of the most stable Gly-C59B complex with ab initio molecular dynamics simulation, carried out at room temperature. These indicate that the B-doped C60 fullerenes seem to be more suitable materials for bindings to proteins than pure C60 fullerenes.
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| Keywords:
31.15.Ar
71.20.Tx
87.15.-v
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Received: 31 August 2009
Published: 27 March 2010
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| PACS: |
31.15.Ar
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71.20.Tx
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(Fullerenes and related materials; intercalation compounds)
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87.15.-v
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(Biomolecules: structure and physical properties)
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[1] Kroto H W, Heath J R, O'Brien S C, Curl R F and Smalley R E 1985 Nature 318 162
[2] Kratshmer W, Lamb L D, Fostiropoulos K and Huffman D R 1990 Nature 347 354
[3] Hebard A F, Rosseinsky M J, Hadden R C, Murphy D W, Glarum S H, Palstra T T M, Ramirez A P and Kortan A R 1991 Nature 350 600
[4] Saunders M, Jimenez-Vazquez H A, Cross R J and Poreda R J 1993 Science 259 1428
[5] Nakamura E and Isobe H 2003 Acc. Chem. Res. 36 807
[6] Friedman S H, DeCamp D L, Sijbesma R P, Srdanov G, Wudl F and Kenyon G 1993 J. Am. Chem. Soc 115 6506
[7] Mashino T, Nishikawa D, Takahashi K, Usui N, Yamori T, Seki M, Endo T and Mochizuki M 2003 Med. Bioorg. Chem. Lett. 13 4395
[8] Huang S S, Tsai S K, Chin C L, Chiang L Y, Hsieh H and Teng C M 2001 Free Radic. Biol. Med 30 643
[9] Tokuyama H, Yamago S, Nakamura E, Shiraki T and Sugiura Y 1993 J. Am. Chem. Soc 115 7918
[10] Bernstein R, Prat F and Foote C S 1999 J. Am. Chem. Soc. 121 464
[11] An Y Z and Rubin L J 1993 J. Org. Chem. 58 4788
[12] Prato M, Bianco A, Maggini M, Scorrano G, Toniolo C and Wudl F 1993 J. Org. Chem. 58 5578
[13] Skiebe A and Hirsch A 1994 J. Chem. Soc. Chem. Commun. 23 335
[14] Isaacs L, Wehrsig A and Diederich F 1993 Helv. Chim. Acta 76 1231
[15] Isaac L and Diederich F 1993 Helv. Chim. Acta 76 2454
[16] Zhou D J, Gan L B, Xu L B, Luo C P and Huang C H 1995 Fullerene Sci. Technol. 3 127
[17] Gan L B, Zhou D J, Luo C P, Tan H S, Huang C H, Lu M J, Pan J Q and Wu Y 1996 J. Org. Chem. 61 1954
[18] Messaouda M B, Moussa F, Tangour B, Szwarc H and Abderrabba M 2007 J. Mol. Struct.: Theochem. 809 153
[19] Hu Y H and Ruckenstein E 2007 J. Mol. Struct.: Theochem. 850 67
[20] Churilov G N, Alikhanyan A S, Nikitin M I, Glushchenko G A, Vnukova N G, Bulina N V and Emelina A L 2003 Tech. Phys. Lett. 29 168
[21] Ordejón P, Artacho E and Soler J M 1996 Phys. Rev. B 53 R10441
[22] Sánchez-Portal D, Ordejón P, Artacho E and Soler J M 1997 Int. J. Quantum Chem. 65 53
[23] Soler J M, Artacho E, Gale J D, García A, Junquera J, Ordejón P and Sánchez-Portal D 2002 J. Phys.: Condens. Matter. 14 2745
[24] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[25] Troullier N and Martin J L 1991 Phys. Rev. B 43 1993
[26] Ganji M D 2009 Physica E 41 1406
[27] Hedberg K, Hedberg L, Bethune D S, Brown C A, Dorn H C, Johnson R D, De Vries M 1991 Science 254 410
[28] Cabria I, Lopez M J and Alonso J A 20053 Eur. Phys. J. D 34 279
[29] Liu H J, Zhai J P, Chan C T and Tang Z K 2007 Nanotechnology 18 065704
[30] Ganji M D 2008 Nanotechnology 19 025709
[31] Ganji M D 2008 Phys. Lett. A 372 3277
[32] Ganji M D 2009 Diamond Related Mater. 18 662 |
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