메뉴 건너뛰기




Volumn 54, Issue 1, 2011, Pages 26-33

Computational evaluation of bonding between aflatoxin B1 and smectite

Author keywords

Aflatoxin b1; Bonding; Simulation; Smectite

Indexed keywords

BOND LENGTH; BONDING; CHARGE DISTRIBUTION; CLAY MINERALS; DYNAMICS; MOLECULAR DYNAMICS; MOLECULAR OXYGEN; POSITIVE IONS;

EID: 84962473620     PISSN: 01691317     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.clay.2011.07.007     Document Type: Article
Times cited : (42)

References (37)
  • 3
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • 5648-3652
    • Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98(7). 5648-3652.
    • (1993) J. Chem. Phys. , vol.98 , Issue.7
    • Becke, A.D.1
  • 5
    • 33646489153 scopus 로고    scopus 로고
    • Simulated vibrational spectra of aflatoxins and their demethylated products and the estimation of the energies of the demethylation reactions
    • Billes F., Móricz A.M., Tyihák E., Mikosch H. Simulated vibrational spectra of aflatoxins and their demethylated products and the estimation of the energies of the demethylation reactions. Spectrochim. Acta A 2006, 64(3):600-622.
    • (2006) Spectrochim. Acta A , vol.64 , Issue.3 , pp. 600-622
    • Billes, F.1    Móricz, A.M.2    Tyihák, E.3    Mikosch, H.4
  • 6
    • 0042592986 scopus 로고    scopus 로고
    • Detoxification of aflatoxin by adsorbents
    • Chaturvedi V.B., Singh K.S. Detoxification of aflatoxin by adsorbents. Indian J. Anim. Sci. 2002, 72(10):924-927.
    • (2002) Indian J. Anim. Sci. , vol.72 , Issue.10 , pp. 924-927
    • Chaturvedi, V.B.1    Singh, K.S.2
  • 7
    • 0036489016 scopus 로고    scopus 로고
    • In vitro aflatoxin adsorption capacity of some indigenous aflatoxin adsorbents
    • Chaturvedi V.B., Singh K.S., Agnihotri A.K. In vitro aflatoxin adsorption capacity of some indigenous aflatoxin adsorbents. Indian J. Anim. Sci. 2002, 72(3):257-260.
    • (2002) Indian J. Anim. Sci. , vol.72 , Issue.3 , pp. 257-260
    • Chaturvedi, V.B.1    Singh, K.S.2    Agnihotri, A.K.3
  • 8
    • 0442326619 scopus 로고    scopus 로고
    • Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field
    • Cygan R.T., Liang J.-J., Kalinichev A.G. Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. J. Phys. Chem. B 2004, 108(4):1255-1266.
    • (2004) J. Phys. Chem. B , vol.108 , Issue.4 , pp. 1255-1266
    • Cygan, R.T.1    Liang, J.-J.2    Kalinichev, A.G.3
  • 10
    • 20444377714 scopus 로고    scopus 로고
    • Adsorption of aflatoxin B-1 on montmorillonite
    • Desheng Q., Fan L., Yanhu Y., Niya Z. Adsorption of aflatoxin B-1 on montmorillonite. Poult. Sci. 2005, 84(6):959-961.
    • (2005) Poult. Sci. , vol.84 , Issue.6 , pp. 959-961
    • Desheng, Q.1    Fan, L.2    Yanhu, Y.3    Niya, Z.4
  • 14
    • 0029912748 scopus 로고    scopus 로고
    • Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids
    • Jorgensen W.L., Maxwell D.S., Tirado-Rives J. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. J. Am. Chem. Soc. 1996, 118(45):11225-11236.
    • (1996) J. Am. Chem. Soc. , vol.118 , Issue.45 , pp. 11225-11236
    • Jorgensen, W.L.1    Maxwell, D.S.2    Tirado-Rives, J.3
  • 15
    • 44449128487 scopus 로고    scopus 로고
    • Smectite clays as adsorbents of aflatoxin B1: initial steps
    • Kannewischer I., Tenorio A.M.G., White G.N., Dixon J.B. Smectite clays as adsorbents of aflatoxin B1: initial steps. Clay Sci. 2006, 12(Supplement 2):199-204.
    • (2006) Clay Sci. , vol.12 , Issue.SUPPL. 2 , pp. 199-204
    • Kannewischer, I.1    Tenorio, A.M.G.2    White, G.N.3    Dixon, J.B.4
  • 16
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B: Condens. Matter 1988, 37(2):759-785.
    • (1988) Phys. Rev. B: Condens. Matter , vol.37 , Issue.2 , pp. 759-785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 19
    • 0029044066 scopus 로고
    • Aflatoxin adsorbent capacity of two Mexican aluminosilicates in experimentally contaminated chick diets
    • Márquez R.N., Hernandez I.T.D. Aflatoxin adsorbent capacity of two Mexican aluminosilicates in experimentally contaminated chick diets. Food Addit. Contam. 1995, 1995:431-433.
    • (1995) Food Addit. Contam. , vol.1995 , pp. 431-433
    • Márquez, R.N.1    Hernandez, I.T.D.2
  • 23
    • 84946893847 scopus 로고
    • Electrostatic interaction of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects
    • Miertus S., Scrocco E., Tomasi J. Electrostatic interaction of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects. Chem. Phys. 1981, 55(1):117-129.
    • (1981) Chem. Phys. , vol.55 , Issue.1 , pp. 117-129
    • Miertus, S.1    Scrocco, E.2    Tomasi, J.3
  • 24
    • 63049083181 scopus 로고    scopus 로고
    • Smectite clay sequestration of aflatoxin B1: mineral dispersivity and morphology
    • Mulder I., Tenorio Arvide M.G., White G.N., Dixon J.B. Smectite clay sequestration of aflatoxin B1: mineral dispersivity and morphology. Clays Clay Miner. 2008, 56:559-571.
    • (2008) Clays Clay Miner. , vol.56 , pp. 559-571
    • Mulder, I.1    Tenorio Arvide, M.G.2    White, G.N.3    Dixon, J.B.4
  • 25
    • 0028958346 scopus 로고
    • Prevention of aflatoxicosis by addition of antioxidants and hydrated sodium calcium aluminosilicate to the diet of young chicks
    • Nahm K.H. Prevention of aflatoxicosis by addition of antioxidants and hydrated sodium calcium aluminosilicate to the diet of young chicks. Nippon Kakin Gakkaishi 1995, 32(2):117-127.
    • (1995) Nippon Kakin Gakkaishi , vol.32 , Issue.2 , pp. 117-127
    • Nahm, K.H.1
  • 26
    • 4043162793 scopus 로고    scopus 로고
    • VEGA - An open platform to develop chemo-bio-informatics applications, using plug-in architecture and script programming
    • Pedretti A., Villa L., Vistoli G. VEGA - An open platform to develop chemo-bio-informatics applications, using plug-in architecture and script programming. J. Comput. Aided Mol. Des. 2004, 18(3):167-173.
    • (2004) J. Comput. Aided Mol. Des. , vol.18 , Issue.3 , pp. 167-173
    • Pedretti, A.1    Villa, L.2    Vistoli, G.3
  • 27
    • 0033397378 scopus 로고    scopus 로고
    • Dietary clay in the chemoprevention of aflatoxin-induced disease
    • Phillips T.D. Dietary clay in the chemoprevention of aflatoxin-induced disease. Toxicol. Sci. 1999, 52(2):118-126.
    • (1999) Toxicol. Sci. , vol.52 , Issue.2 , pp. 118-126
    • Phillips, T.D.1
  • 28
    • 39549111841 scopus 로고    scopus 로고
    • The potential of aflatoxin sequestering clay
    • Wageningen Academic Publishers, Wageningen, The Netherlands, D. Barug, D. Bhatnagar, H.P. van Egmond, J.W. van Der Kamp, W.A. van Osenbruggen, A. Visconti (Eds.)
    • Phillips T.D., Afriyie-Gyawu E., Wang J.S., Williams J.O., Huebner H. The potential of aflatoxin sequestering clay. The Mycotoxin Factbook: Food and Feed Topics 2006, 329-346. Wageningen Academic Publishers, Wageningen, The Netherlands. D. Barug, D. Bhatnagar, H.P. van Egmond, J.W. van Der Kamp, W.A. van Osenbruggen, A. Visconti (Eds.).
    • (2006) The Mycotoxin Factbook: Food and Feed Topics , pp. 329-346
    • Phillips, T.D.1    Afriyie-Gyawu, E.2    Wang, J.S.3    Williams, J.O.4    Huebner, H.5
  • 32
    • 0030175155 scopus 로고    scopus 로고
    • DL-POLY _2.0: a general-purpose parallel molecular dynamics simulation package
    • Smith W., Forester T.R. DL-POLY _2.0: a general-purpose parallel molecular dynamics simulation package. J. Mol. Graphics 1996, 14(3):136-141.
    • (1996) J. Mol. Graphics , vol.14 , Issue.3 , pp. 136-141
    • Smith, W.1    Forester, T.R.2
  • 33
    • 63049136365 scopus 로고    scopus 로고
    • Smectite clay adsorption of aflatoxin vs. octahedral composition as indicated by FTIR
    • Tenorio A.M.G., Mulder I., Dixon J.B. Smectite clay adsorption of aflatoxin vs. octahedral composition as indicated by FTIR. Clays Clay Miner. 2008, 56(5):571-578.
    • (2008) Clays Clay Miner. , vol.56 , Issue.5 , pp. 571-578
    • Tenorio, A.M.G.1    Mulder, I.2    Dixon, J.B.3
  • 36
    • 0344325715 scopus 로고
    • 1. II. The structure of an orthorhombic and a monoclinic modification
    • 1. II. The structure of an orthorhombic and a monoclinic modification. Acta Cryst 1970, B26:1947-1955.
    • (1970) Acta Cryst , vol.26 B , pp. 1947-1955
    • van Soest, T.C.1    Peerdeman, A.F.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.