메뉴 건너뛰기




Volumn 7, Issue 11, 2012, Pages

Engineering Tocopherol Selectivity in α-TTP: A Combined In Vitro/In Silico Study

Author keywords

[No Author keywords available]

Indexed keywords

ALPHA TOCOPHEROL; ALPHA TOCOPHEROL TRANSFER PROTEIN; CARRIER PROTEIN; UNCLASSIFIED DRUG;

EID: 84869003633     PISSN: None     EISSN: 19326203     Source Type: Journal    
DOI: 10.1371/journal.pone.0049195     Document Type: Article
Times cited : (11)

References (74)
  • 1
    • 0013918412 scopus 로고
    • An exploratory investigation on inhibition of selected photosensitizers by agents of varying antioxidant activity
    • Epstein S, Forsyth J, Saporosc IB, Mantel N, (1966) An exploratory investigation on inhibition of selected photosensitizers by agents of varying antioxidant activity. Radiat Res 28: 322-335.
    • (1966) Radiat Res , vol.28 , pp. 322-335
    • Epstein, S.1    Forsyth, J.2    Saporosc, I.B.3    Mantel, N.4
  • 2
    • 77956947531 scopus 로고
    • Vitamin-E as the biological lipid antioxidant
    • Tappel A, (1962) Vitamin-E as the biological lipid antioxidant. Vitam Horm 20: 493-510.
    • (1962) Vitam Horm , vol.20 , pp. 493-510
    • Tappel, A.1
  • 3
    • 34249868200 scopus 로고    scopus 로고
    • Vitamin E, antioxidant and nothing more
    • Traber MG, Atkinson J, (2007) Vitamin E, antioxidant and nothing more. Free Radic Biol Med 43: 4-15.
    • (2007) Free Radic Biol Med , vol.43 , pp. 4-15
    • Traber, M.G.1    Atkinson, J.2
  • 4
    • 0028904009 scopus 로고
    • Antioxidant and cytotoxic tocopheryl quinones in normal and cancer cells
    • Thornton DE, Jones KH, Jiang Z, Zhang H, Liu G, et al. (1995) Antioxidant and cytotoxic tocopheryl quinones in normal and cancer cells. Free Radic Biol Med 18: 963-976.
    • (1995) Free Radic Biol Med , vol.18 , pp. 963-976
    • Thornton, D.E.1    Jones, K.H.2    Jiang, Z.3    Zhang, H.4    Liu, G.5
  • 6
    • 0035146985 scopus 로고    scopus 로고
    • Molecular aspects of alpha-tocotrienol antioxidant action and cell signalling
    • Packer L, Weber S, Rimbach G, (2001) Molecular aspects of alpha-tocotrienol antioxidant action and cell signalling. J Nutr 131: 369S-373S.
    • (2001) J Nutr , vol.131
    • Packer, L.1    Weber, S.2    Rimbach, G.3
  • 8
    • 0028876572 scopus 로고
    • Ataxia with isolated vitamin-E deficiency is caused by mutations in the alpha.tocopherol transfer protein
    • Ouahchi K, Arita M, Kayden H, Hentati F, Benhamida M, et al. (1995) Ataxia with isolated vitamin-E deficiency is caused by mutations in the alpha.tocopherol transfer protein. Nat Genet 9: 141-145.
    • (1995) Nat Genet , vol.9 , pp. 141-145
    • Ouahchi, K.1    Arita, M.2    Kayden, H.3    Hentati, F.4    Benhamida, M.5
  • 9
    • 0042594614 scopus 로고    scopus 로고
    • The molecular basis of vitamin E retention: Structure of human alpha-tocopherol transfer protein
    • Meier R, Tomizaki T, Schulze-Briese C, Baumann U, Stocker A, (2003) The molecular basis of vitamin E retention: Structure of human alpha-tocopherol transfer protein. J Mol Biol 331: 725-734.
    • (2003) J Mol Biol , vol.331 , pp. 725-734
    • Meier, R.1    Tomizaki, T.2    Schulze-Briese, C.3    Baumann, U.4    Stocker, A.5
  • 10
    • 77958144919 scopus 로고    scopus 로고
    • Ataxia with vitamin E deficiency: update of molecular diagnosis
    • Di Donato I, Bianchi S, Federico A, (2010) Ataxia with vitamin E deficiency: update of molecular diagnosis. Neurol Sci 31: 511-515.
    • (2010) Neurol Sci , vol.31 , pp. 511-515
    • Di Donato, I.1    Bianchi, S.2    Federico, A.3
  • 11
    • 77952327993 scopus 로고    scopus 로고
    • Vitamin E and neurological function
    • Muller DPR, (2010) Vitamin E and neurological function. Mol Nutr Food Res 54: 710-718.
    • (2010) Mol Nutr Food Res , vol.54 , pp. 710-718
    • Muller, D.P.R.1
  • 12
    • 77954401129 scopus 로고    scopus 로고
    • A critical review of methodologies used in determination of relative bio-availability ratio of RRR-alpha-tocopheryl acetate and all-rac-alpha-tocopheryl acetate
    • Dersjant-Li Y, Peisker M, (2010) A critical review of methodologies used in determination of relative bio-availability ratio of RRR-alpha-tocopheryl acetate and all-rac-alpha-tocopheryl acetate. J Sci Food Agric 90: 1571-1577.
    • (2010) J Sci Food Agric , vol.90 , pp. 1571-1577
    • Dersjant-Li, Y.1    Peisker, M.2
  • 13
    • 0032903215 scopus 로고    scopus 로고
    • The effects of topical vitamin e on the cosmetic appearance of scars
    • Baumann LS, Md JS, (1999) The effects of topical vitamin e on the cosmetic appearance of scars. Dermatologic Surgery 25: 311-315.
    • (1999) Dermatologic Surgery , vol.25 , pp. 311-315
    • Baumann, L.S.1    Md, J.S.2
  • 14
    • 34447099395 scopus 로고    scopus 로고
    • Synthesis of vitamin E
    • 525 B Street, Suite 1900, San Diego, CA 92101-4495 USA: Elsevier Academic Press Inc, volume 76 of Vitamins and Hormones-Advances in Research and Applications, doi:10.1016/S0083-6729(07)76007-7
    • Netscher T (2007) Synthesis of vitamin E. In: Vitamin E: Vitamins and hormones advances in research and applications, 525 B Street, Suite 1900, San Diego, CA 92101-4495 USA: Elsevier Academic Press Inc, volume 76 of Vitamins and Hormones-Advances in Research and Applications. 155-202. doi:10.1016/S0083-6729(07)76007-7.
    • (2007) Vitamin E: Vitamins and hormones advances in research and applications , pp. 155-202
    • Netscher, T.1
  • 15
    • 34447099395 scopus 로고    scopus 로고
    • alpha-Tocopherol stereoisomers
    • 525 B Street, Suite 1900, San Diego, CA 92101-4495 USA: Elsevier Academic Press Inc, volume 76 of Vitamins and Hormones-Advances in Research and Applications, doi:10.1016/S0083-6729(07)76007-7
    • Jensen SK, Lauridsen C (2007) alpha-Tocopherol stereoisomers. In: Vitamin E: Vitamins and hormones advances in research and applications, 525 B Street, Suite 1900, San Diego, CA 92101-4495 USA: Elsevier Academic Press Inc, volume 76 of Vitamins and Hormones-Advances in Research and Applications. 155-202. doi:10.1016/S0083-6729(07)76007-7.
    • (2007) Vitamin E: Vitamins and hormones advances in research and applications , pp. 155-202
    • Jensen, S.K.1    Lauridsen, C.2
  • 16
    • 0016809651 scopus 로고
    • Alpha-tocopherol binding-protein in rat-liver cytoplasm
    • Catignani G, (1975) Alpha-tocopherol binding-protein in rat-liver cytoplasm. Biochem Biophys Res Commun 67: 66-72.
    • (1975) Biochem Biophys Res Commun , vol.67 , pp. 66-72
    • Catignani, G.1
  • 17
    • 0025733716 scopus 로고
    • Purification and characterizations of the alpha-tocopherol transfer protein from rat-liver
    • Sato Y, Hagiwara K, Arai H, Inoue K, (1991) Purification and characterizations of the alpha-tocopherol transfer protein from rat-liver. FEBS Lett 288: 41-45.
    • (1991) FEBS Lett , vol.288 , pp. 41-45
    • Sato, Y.1    Hagiwara, K.2    Arai, H.3    Inoue, K.4
  • 18
    • 0033602422 scopus 로고    scopus 로고
    • Sec14p-like domains in NF1 and Dbl-like proteins indicate lipid regulation of Ras and Rho signaling
    • Aravind L, Neuwald A, Ponting C, (1999) Sec14p-like domains in NF1 and Dbl-like proteins indicate lipid regulation of Ras and Rho signaling. Curr Biol 9: R195-R197.
    • (1999) Curr Biol , vol.9
    • Aravind, L.1    Neuwald, A.2    Ponting, C.3
  • 20
    • 0035159534 scopus 로고    scopus 로고
    • Genomic characterization of human SEC14L1 splice variants within a 17q25 candidate tumor suppressor gene region and identification of an unrelated embedded expressed sequence tag
    • Kalikin L, Bugeaud E, Palmbos P, Lyons R, Petty E, (2001) Genomic characterization of human SEC14L1 splice variants within a 17q25 candidate tumor suppressor gene region and identification of an unrelated embedded expressed sequence tag. Mamm Genome 12: 925-929.
    • (2001) Mamm Genome , vol.12 , pp. 925-929
    • Kalikin, L.1    Bugeaud, E.2    Palmbos, P.3    Lyons, R.4    Petty, E.5
  • 21
    • 77649159735 scopus 로고    scopus 로고
    • The Sec14 superfamily and mechanisms for crosstalk between lipid metabolism and lipid signaling
    • Bankaitis VA, Mousley CJ, Schaaf G, (2010) The Sec14 superfamily and mechanisms for crosstalk between lipid metabolism and lipid signaling. Trends Biochem Sci 35: 150-160.
    • (2010) Trends Biochem Sci , vol.35 , pp. 150-160
    • Bankaitis, V.A.1    Mousley, C.J.2    Schaaf, G.3
  • 23
    • 0141838103 scopus 로고    scopus 로고
    • Human placental trophoblast cells express alpha-tocopherol transfer protein
    • Kaempf-Rotzoll D, Horiguchi M, Hashiguchi K, Aoki J, Tamai H, et al. (2003) Human placental trophoblast cells express alpha-tocopherol transfer protein. Placenta 24: 439-444.
    • (2003) Placenta , vol.24 , pp. 439-444
    • Kaempf-Rotzoll, D.1    Horiguchi, M.2    Hashiguchi, K.3    Aoki, J.4    Tamai, H.5
  • 24
    • 0032778334 scopus 로고    scopus 로고
    • Molecular mechanisms of vitamin E transport
    • Traber M, Arai H, (1999) Molecular mechanisms of vitamin E transport. Annu Rev Nutr 19: 343-355.
    • (1999) Annu Rev Nutr , vol.19 , pp. 343-355
    • Traber, M.1    Arai, H.2
  • 25
    • 79251598103 scopus 로고    scopus 로고
    • The Contribution of Surface Residues to Membrane Binding and Ligand Transfer by the alpha-Tocopherol Transfer Protein (alpha-TTP)
    • Zhang WX, Thakur V, Lomize A, Pogozheva I, Panagabko C, et al. (2011) The Contribution of Surface Residues to Membrane Binding and Ligand Transfer by the alpha-Tocopherol Transfer Protein (alpha-TTP). J Mol Biol 405: 972-988.
    • (2011) J Mol Biol , vol.405 , pp. 972-988
    • Zhang, W.X.1    Thakur, V.2    Lomize, A.3    Pogozheva, I.4    Panagabko, C.5
  • 26
    • 33846807312 scopus 로고    scopus 로고
    • Bioactivity of vitamin E
    • Brigelius-Flohe R, (2006) Bioactivity of vitamin E. Nutr Res Rev. 19: 174-186.
    • (2006) Nutr Res Rev , vol.19 , pp. 174-186
    • Brigelius-Flohe, R.1
  • 27
    • 0030949103 scopus 로고    scopus 로고
    • Affinity for alpha-tocopherol transfer protein as a determinant of the biological activities of vitamin E analogs
    • Hosomi A, Arita M, Sato Y, Kiyose C, Ueda T, et al. (1997) Affinity for alpha-tocopherol transfer protein as a determinant of the biological activities of vitamin E analogs. FEBS Lett 409: 105-108.
    • (1997) FEBS Lett , vol.409 , pp. 105-108
    • Hosomi, A.1    Arita, M.2    Sato, Y.3    Kiyose, C.4    Ueda, T.5
  • 28
    • 0345598924 scopus 로고    scopus 로고
    • Crystal structure of human alpha-tocopherol transfer protein bound to its ligand: Implications for ataxia with vitamin E deficiency
    • Min K, Kovall R, Hendrickson W, (2003) Crystal structure of human alpha-tocopherol transfer protein bound to its ligand: Implications for ataxia with vitamin E deficiency. Proc Natl Acad Sci U S A 100: 14713-14718.
    • (2003) Proc Natl Acad Sci U S A , vol.100 , pp. 14713-14718
    • Min, K.1    Kovall, R.2    Hendrickson, W.3
  • 29
    • 33644502206 scopus 로고    scopus 로고
    • Comparative effects of RRR-alpha- and RRR-gamma-tocopherol on proliferation and apoptosis in human colon cancer cell lines
    • Campbell S, Stone W, Lee S, Whaley S, Yang H, et al. (2006) Comparative effects of RRR-alpha- and RRR-gamma-tocopherol on proliferation and apoptosis in human colon cancer cell lines. BMC Cancer 6: 13.
    • (2006) BMC Cancer , vol.6 , pp. 13
    • Campbell, S.1    Stone, W.2    Lee, S.3    Whaley, S.4    Yang, H.5
  • 30
    • 14944363126 scopus 로고    scopus 로고
    • Molecular mechanisms of vitamin E transport
    • Stocker A, (2004) Molecular mechanisms of vitamin E transport Ann N.Y. Acad Sci. 1031: 44-59.
    • (2004) Acad Sci. , vol.1031 , pp. 44-59
    • Stocker, A.1
  • 31
    • 7044239742 scopus 로고
    • Free-Energy calculations - applications to chemical and biochemical phenomena
    • Kollman P, (1993) Free-Energy calculations- applications to chemical and biochemical phenomena. Chem Rev 93: 2395-2417.
    • (1993) Chem Rev , vol.93 , pp. 2395-2417
    • Kollman, P.1
  • 32
    • 77952390528 scopus 로고    scopus 로고
    • Basic ingredients of Free Energy calculations: A review
    • Christ CD, Mark AE, van Gunsteren WF, (2010) Basic ingredients of Free Energy calculations: A review. J Comput Chem 31: 1569-1582.
    • (2010) J Comput Chem , vol.31 , pp. 1569-1582
    • Christ, C.D.1    Mark, A.E.2    van Gunsteren, W.F.3
  • 33
    • 18744411546 scopus 로고    scopus 로고
    • Free energies of ligand binding for structurally diverse compounds
    • Oostenbrink C, van Gunsteren W, (2005) Free energies of ligand binding for structurally diverse compounds. Proc Natl Acad Sci U S A 102: 6750-6754.
    • (2005) Proc Natl Acad Sci U S A , vol.102 , pp. 6750-6754
    • Oostenbrink, C.1    van Gunsteren, W.2
  • 34
    • 58149147138 scopus 로고    scopus 로고
    • Single mutation induced H3N2 hemagglutinin antibody neutralization: a Free Energy Perturbation study
    • Zhou R, Das P, Royyuru AK, (2008) Single mutation induced H3N2 hemagglutinin antibody neutralization: a Free Energy Perturbation study. J Phys Chem B 112: 15813-15820.
    • (2008) J Phys Chem B , vol.112 , pp. 15813-15820
    • Zhou, R.1    Das, P.2    Royyuru, A.K.3
  • 35
    • 67650474076 scopus 로고    scopus 로고
    • Free Energy simulations reveal a double mutant avian H5N1 virus hemagglutinin with altered receptor binding specificity
    • Das P, Li J, Royyuru AK, Zhou R, (2009) Free Energy simulations reveal a double mutant avian H5N1 virus hemagglutinin with altered receptor binding specificity. J Comput Chem 30: 1654-1663.
    • (2009) J Comput Chem , vol.30 , pp. 1654-1663
    • Das, P.1    Li, J.2    Royyuru, A.K.3    Zhou, R.4
  • 36
    • 40149090181 scopus 로고    scopus 로고
    • Computational study of the mechanism and the relative free energies of binding of anticholesteremic inhibitors to squalene-hopene cyclase
    • Schwab F, van Gunsteren WF, Zagrovic B, (2008) Computational study of the mechanism and the relative free energies of binding of anticholesteremic inhibitors to squalene-hopene cyclase. Biochemistry 47: 2945-2951.
    • (2008) Biochemistry , vol.47 , pp. 2945-2951
    • Schwab, F.1    van Gunsteren, W.F.2    Zagrovic, B.3
  • 37
    • 47749137452 scopus 로고    scopus 로고
    • Optimization of azoles as anti-human immunodeficiency virus agents guided by free-energy calculations
    • Zeevaart JG, Wang L, Thakur VV, Leung CS, Tirado-Rives J, et al. (2008) Optimization of azoles as anti-human immunodeficiency virus agents guided by free-energy calculations. J Am Chem Soc 130: 9492-9499.
    • (2008) J Am Chem Soc , vol.130 , pp. 9492-9499
    • Zeevaart, J.G.1    Wang, L.2    Thakur, V.V.3    Leung, C.S.4    Tirado-Rives, J.5
  • 38
    • 0034801307 scopus 로고    scopus 로고
    • Calculation of relative binding free energy differences for fructose 1,6-bisphosphatase inhibitors using the thermodynamic cycle perturbation approach
    • Reddy M, Erion MD, (2001) Calculation of relative binding free energy differences for fructose 1,6-bisphosphatase inhibitors using the thermodynamic cycle perturbation approach. J Am Chem Soc 123: 6246-6252.
    • (2001) J Am Chem Soc , vol.123 , pp. 6246-6252
    • Reddy, M.1    Erion, M.D.2
  • 39
    • 37849027557 scopus 로고    scopus 로고
    • Structure-guided design of AMP mimics that inhibit fructose-1,6-bisphosphatase with high affinity and specificity
    • Erion MD, Dang Q, Reddy MR, Kasibhatla SR, Huang J, et al. (2007) Structure-guided design of AMP mimics that inhibit fructose-1,6-bisphosphatase with high affinity and specificity. J Am Chem Soc 129: 15480-15490.
    • (2007) J Am Chem Soc , vol.129 , pp. 15480-15490
    • Erion, M.D.1    Dang, Q.2    Reddy, M.R.3    Kasibhatla, S.R.4    Huang, J.5
  • 40
    • 0032054675 scopus 로고    scopus 로고
    • Computational alchemy to calculate absolute protein-ligand binding free energy
    • Helms V, Wade R, (1998) Computational alchemy to calculate absolute protein-ligand binding free energy. J Am Chem Soc 120: 2710-2713.
    • (1998) J Am Chem Soc , vol.120 , pp. 2710-2713
    • Helms, V.1    Wade, R.2
  • 41
    • 0000147148 scopus 로고
    • Insight into the specificity of thymidylate synthase from molecular-dynamics and Free-Energy perturbation calculations
    • Rastelli G, Thomas B, Kollman P, Santi D, (1995) Insight into the specificity of thymidylate synthase from molecular-dynamics and Free-Energy perturbation calculations. J Am Chem Soc 117: 7213-7227.
    • (1995) J Am Chem Soc , vol.117 , pp. 7213-7227
    • Rastelli, G.1    Thomas, B.2    Kollman, P.3    Santi, D.4
  • 42
    • 59349116817 scopus 로고    scopus 로고
    • Vitamin E: The shrew waiting to be tamed
    • Brigelius-Flohe R, (2009) Vitamin E: The shrew waiting to be tamed. Free Radic Biol Med 46: 543-554.
    • (2009) Free Radic Biol Med , vol.46 , pp. 543-554
    • Brigelius-Flohe, R.1
  • 43
    • 0037442025 scopus 로고    scopus 로고
    • Prospective study of antioxidant micronutrients in the blood and the risk of developing prostate cancer
    • Huang H, Alberg A, Norkus E, Hoffman S, Comstock G, et al. (2003) Prospective study of antioxidant micronutrients in the blood and the risk of developing prostate cancer. Am J Epidemiol 157: 335-344.
    • (2003) Am J Epidemiol , vol.157 , pp. 335-344
    • Huang, H.1    Alberg, A.2    Norkus, E.3    Hoffman, S.4    Comstock, G.5
  • 44
    • 37249005205 scopus 로고    scopus 로고
    • The use of differential scanning fluorimetry to detect ligand interactions that promote protein stability
    • Niesen FH, Berglund H, Vedadi M, (2007) The use of differential scanning fluorimetry to detect ligand interactions that promote protein stability. Nature Protocols 2: 2212-2221.
    • (2007) Nature Protocols , vol.2 , pp. 2212-2221
    • Niesen, F.H.1    Berglund, H.2    Vedadi, M.3
  • 45
    • 78650485354 scopus 로고    scopus 로고
    • Thermodynamic Analysis of Ligand-Induced Changes in Protein Thermal Unfolding Applied to High-Throughput Determination of Ligand Affinities with Extrinsic Fluorescent Dyes
    • Layton CJ, Hellinga HW, (2010) Thermodynamic Analysis of Ligand-Induced Changes in Protein Thermal Unfolding Applied to High-Throughput Determination of Ligand Affinities with Extrinsic Fluorescent Dyes. Biochemistry 49: 10831-10841.
    • (2010) Biochemistry , vol.49 , pp. 10831-10841
    • Layton, C.J.1    Hellinga, H.W.2
  • 46
    • 0024498471 scopus 로고
    • A new method for determining the heat capacity change for protein folding
    • Pace CN, Laurents DV, (1989) A new method for determining the heat capacity change for protein folding. Biochemistry 28: 2520-2525.
    • (1989) Biochemistry , vol.28 , pp. 2520-2525
    • Pace, C.N.1    Laurents, D.V.2
  • 47
    • 27344436962 scopus 로고    scopus 로고
    • Measurements of binding thermodynamics in drug discovery
    • Holdgate GA, Ward WH, (2005) Measurements of binding thermodynamics in drug discovery. Drug Discov. Today 10: 1543-1550.
    • (2005) Drug Discov. Today , vol.10 , pp. 1543-1550
    • Holdgate, G.A.1    Ward, W.H.2
  • 48
    • 0001594503 scopus 로고
    • Asymmetric synthesis by metal binap catalysts
    • Akutagawa S, (1995) Asymmetric synthesis by metal binap catalysts. Appl Cat A: General 128: 171-207.
    • (1995) Appl Cat A: General , vol.128 , pp. 171-207
    • Akutagawa, S.1
  • 49
    • 33644871342 scopus 로고    scopus 로고
    • Mechanism of arylating quinone toxicity involving Michael adduct formation and induction of endoplasmic reticulum stress
    • Wang X, Thomas B, Sachdeva R, Arterburn L, Frye L, et al. (2006) Mechanism of arylating quinone toxicity involving Michael adduct formation and induction of endoplasmic reticulum stress. Proc Natl Acad Sci U S A 103: 3604-3609.
    • (2006) Proc Natl Acad Sci U S A , vol.103 , pp. 3604-3609
    • Wang, X.1    Thomas, B.2    Sachdeva, R.3    Arterburn, L.4    Frye, L.5
  • 50
    • 22544444513 scopus 로고    scopus 로고
    • Control of mRNA translation preserves endoplasmic reticulum function in beta cells and maintains glucose homeostasis
    • Scheuner D, Mierde D, Song B, Flamez D, Creemers J, et al. (2005) Control of mRNA translation preserves endoplasmic reticulum function in beta cells and maintains glucose homeostasis. Nat Med 11: 757-764.
    • (2005) Nat Med , vol.11 , pp. 757-764
    • Scheuner, D.1    Mierde, D.2    Song, B.3    Flamez, D.4    Creemers, J.5
  • 51
    • 0037114971 scopus 로고    scopus 로고
    • Endoplasmic reticulum stress and the unfolded protein response in cellular models of parkinson's disease
    • Ryu EJ, Harding HP, Angelastro JM, Vitolo OV, Ron D, et al. (2002) Endoplasmic reticulum stress and the unfolded protein response in cellular models of parkinson's disease. J Neurosci 22: 10690-10698.
    • (2002) J Neurosci , vol.22 , pp. 10690-10698
    • Ryu, E.J.1    Harding, H.P.2    Angelastro, J.M.3    Vitolo, O.V.4    Ron, D.5
  • 52
    • 0034610743 scopus 로고    scopus 로고
    • Caspase-12 mediates endoplasmic-reticulum-specific apoptosis and cytotoxicity by amyloid-[beta]
    • Nakagawa T, Zhu H, Morishima N, Li E, Xu J, et al. (2000) Caspase-12 mediates endoplasmic-reticulum-specific apoptosis and cytotoxicity by amyloid-[beta]. Nature 403: 98-103.
    • (2000) Nature , vol.403 , pp. 98-103
    • Nakagawa, T.1    Zhu, H.2    Morishima, N.3    Li, E.4    Xu, J.5
  • 53
    • 33748518255 scopus 로고    scopus 로고
    • Comparison of multiple amber force fields and development of improved protein backbone parameters
    • Hornak V, Abel R, Okur A, Strockbine B, Roitberg A, et al. (2006) Comparison of multiple amber force fields and development of improved protein backbone parameters. Proteins Struct Funct Bioinf 65: 712-725.
    • (2006) Proteins Struct Funct Bioinf , vol.65 , pp. 712-725
    • Hornak, V.1    Abel, R.2    Okur, A.3    Strockbine, B.4    Roitberg, A.5
  • 54
    • 2942532422 scopus 로고    scopus 로고
    • Development and testing of a general amber force field
    • Wang J, Wolf R, Caldwell J, Kollman P, Case D, (2004) Development and testing of a general amber force field. J Comput Chem 25: 1157-1174.
    • (2004) J Comput Chem , vol.25 , pp. 1157-1174
    • Wang, J.1    Wolf, R.2    Caldwell, J.3    Kollman, P.4    Case, D.5
  • 55
    • 0029011701 scopus 로고
    • A 2nd generation force-field for the simulation of proteins, nucleic-acids, and organic-molecules
    • Cornell W, Cieplak P, Bayly C, Gould I, Merz K, et al. (1995) A 2nd generation force-field for the simulation of proteins, nucleic-acids, and organic-molecules. J Am Chem Soc 117: 5179-5197.
    • (1995) J Am Chem Soc , vol.117 , pp. 5179-5197
    • Cornell, W.1    Cieplak, P.2    Bayly, C.3    Gould, I.4    Merz, K.5
  • 56
    • 33751157732 scopus 로고
    • Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
    • Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ, (1994) Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J Phys Chem 98: 11623-11627.
    • (1994) J Phys Chem , vol.98 , pp. 11623-11627
    • Stephens, P.J.1    Devlin, F.J.2    Chabalowski, C.F.3    Frisch, M.J.4
  • 59
    • 84943502952 scopus 로고
    • A molecular-dynamics method for simulating in the canonical ensemble
    • Nose S, (1984) A molecular-dynamics method for simulating in the canonical ensemble. Mol Phys 52: 255-268.
    • (1984) Mol Phys , vol.52 , pp. 255-268
    • Nose, S.1
  • 60
    • 0001538909 scopus 로고
    • Canonical dynamics- equilibrium phase-space distributions
    • Hoover W, (1985) Canonical dynamics- equilibrium phase-space distributions. Phys Rev A 31: 1695-1697.
    • (1985) Phys Rev A , vol.31 , pp. 1695-1697
    • Hoover, W.1
  • 61
    • 36449000062 scopus 로고
    • Nose-Hoover chains - the canonical ensemble via continuous dynamics
    • Martyna G, Klein M, Tuckerman M, (1992) Nose-Hoover chains- the canonical ensemble via continuous dynamics. J Chem Phys 97: 2635-2643.
    • (1992) J Chem Phys , vol.97 , pp. 2635-2643
    • Martyna, G.1    Klein, M.2    Tuckerman, M.3
  • 62
    • 0019707626 scopus 로고
    • Polymorphic transitions in single-crystals - a new molecular-dynamics method
    • Parrinello M, Rahman A, (1981) Polymorphic transitions in single-crystals- a new molecular-dynamics method. J Appl Phys 52: 7182-7190.
    • (1981) J Appl Phys , vol.52 , pp. 7182-7190
    • Parrinello, M.1    Rahman, A.2
  • 64
    • 0000388705 scopus 로고    scopus 로고
    • LINCS: A linear constraint solver for molecular simulations
    • Hess B, Bekker H, Berendsen H, Fraaije J, (1997) LINCS: A linear constraint solver for molecular simulations. J Comput Chem 18: 1463-1472.
    • (1997) J Comput Chem , vol.18 , pp. 1463-1472
    • Hess, B.1    Bekker, H.2    Berendsen, H.3    Fraaije, J.4
  • 65
    • 84986440341 scopus 로고
    • SETTLE - An analytical version of the shake and rattle algorithm for rigid water models
    • Miyamoto S, Kollman P, (1992) SETTLE- An analytical version of the shake and rattle algorithm for rigid water models. J Comput Chem 13: 952-962.
    • (1992) J Comput Chem , vol.13 , pp. 952-962
    • Miyamoto, S.1    Kollman, P.2
  • 66
    • 0000249851 scopus 로고
    • Avoiding singularities and numerical instabilities in Free-Energy calculations based on molecular simulations
    • Beutler T, Mark A, Vanschaik R, Gerber P, van Gunsteren W, (1994) Avoiding singularities and numerical instabilities in Free-Energy calculations based on molecular simulations. Chem Phys Lett 222: 529-539.
    • (1994) Chem Phys Lett , vol.222 , pp. 529-539
    • Beutler, T.1    Mark, A.2    Vanschaik, R.3    Gerber, P.4    van Gunsteren, W.5
  • 67
    • 0001349174 scopus 로고    scopus 로고
    • Validation of molecular dynamics simulation
    • van Gunsteren W, Mark A, (1998) Validation of molecular dynamics simulation. J Chem Phys 108: 6109-6116.
    • (1998) J Chem Phys , vol.108 , pp. 6109-6116
    • van Gunsteren, W.1    Mark, A.2
  • 68
    • 0000732463 scopus 로고
    • A limited memory algorithm for bound constrained optimization
    • Byrd R, Lu P, Nocedal J, Zhu C, (1995) A limited memory algorithm for bound constrained optimization. Siam J Sci Comput 16: 1190-1208.
    • (1995) Siam J Sci Comput , vol.16 , pp. 1190-1208
    • Byrd, R.1    Lu, P.2    Nocedal, J.3    Zhu, C.4
  • 69
    • 0031345518 scopus 로고    scopus 로고
    • L-BFGS-B: Fortran subroutines for large-scale bound-constrained optimization
    • Zhu C, Byrd R, Pehuang Lu, Nocedal J, (1997) L-BFGS-B: Fortran subroutines for large-scale bound-constrained optimization. ACM T Math Software 23: 550-60.
    • (1997) ACM T Math Software , vol.23 , pp. 550-560
    • Zhu, C.1    Byrd, R.2    Pehuang, L.3    Nocedal, J.4
  • 72
    • 0029633168 scopus 로고
    • GROMACS - a message-passing parallel molecular-dynamics implementations
    • Berendsen H, van der Spoel D, van Drunen R, (1995) GROMACS- a message-passing parallel molecular-dynamics implementations. Comput Phys Commun 91: 43-56.
    • (1995) Comput Phys Commun , vol.91 , pp. 43-56
    • Berendsen, H.1    van der Spoel, D.2    van Drunen, R.3
  • 73
    • 0035789518 scopus 로고    scopus 로고
    • GROMACS 3.0: a package for molecular simulation and trajectory analysis
    • Lindahl E, Hess B, van der Spoel D, (2001) GROMACS 3.0: a package for molecular simulation and trajectory analysis. J Mol Model 7: 306-317.
    • (2001) J Mol Model , vol.7 , pp. 306-317
    • Lindahl, E.1    Hess, B.2    van der Spoel, D.3
  • 74
    • 46249092554 scopus 로고    scopus 로고
    • GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
    • Hess B, Kutzner C, van der Spoel D, Lindahl E, (2008) GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation. J Chem Theory Comput 4: 435-447.
    • (2008) J Chem Theory Comput , vol.4 , pp. 435-447
    • Hess, B.1    Kutzner, C.2    van der Spoel, D.3    Lindahl, E.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.