-
1
-
-
0013918412
-
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
-
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
-
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
-
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
-
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
-
7
-
-
0036871750
-
Regulation of cell signalling by vitamin E
-
Rimbach G, Minihane A, Majewicz J, Fischer A, Pallauf J, et al. (2002) Regulation of cell signalling by vitamin E. Proc Nutr Soc. 61: 415-425.
-
(2002)
Proc Nutr Soc
, vol.61
, pp. 415-425
-
-
Rimbach, G.1
Minihane, A.2
Majewicz, J.3
Fischer, A.4
Pallauf, J.5
-
8
-
-
0028876572
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
22
-
-
0038348648
-
Ligand specificity in the CRAL-TRIO protein family
-
Panagabko C, Morley S, Hernandez M, Cassolato P, Gordon H, et al. (2003) Ligand specificity in the CRAL-TRIO protein family. Biochemistry 42: 6467-6474.
-
(2003)
Biochemistry
, vol.42
, pp. 6467-6474
-
-
Panagabko, C.1
Morley, S.2
Hernandez, M.3
Cassolato, P.4
Gordon, H.5
-
23
-
-
0141838103
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
-
57
-
-
15744375697
-
-
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA,et al. Gaussian 03, Revision C.02.
-
Gaussian 03, Revision C.02
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
-
58
-
-
0004016501
-
Comparison of simple potential functions for simulating liquid water
-
Jorgensen W, Chandrasekhar J, Madura J, Impey R, Klein M, (1983) Comparison of simple potential functions for simulating liquid water. J Chem Phys 79: 926-935.
-
(1983)
J Chem Phys
, vol.79
, pp. 926-935
-
-
Jorgensen, W.1
Chandrasekhar, J.2
Madura, J.3
Impey, R.4
Klein, M.5
-
59
-
-
84943502952
-
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
-
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
-
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
-
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
-
63
-
-
33645961739
-
A smooth particle mesh ewald method
-
Essmann U, Perera L, Berkowitz M, Darden T, Lee H, et al. (1995) A smooth particle mesh ewald method. J Chem Phys 103: 8577-8593.
-
(1995)
J Chem Phys
, vol.103
, pp. 8577-8593
-
-
Essmann, U.1
Perera, L.2
Berkowitz, M.3
Darden, T.4
Lee, H.5
-
64
-
-
0000388705
-
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
-
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
-
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
-
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
-
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
-
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
-
71
-
-
27344454932
-
GROMACS: Fast, flexible, and free
-
Van der Spoel D, Lindahl E, Hess B, Groenhof G, Mark A, et al. (2005) GROMACS: Fast, flexible, and free. J Comput Chem 26: 1701-1718.
-
(2005)
J Comput Chem
, vol.26
, pp. 1701-1718
-
-
Van der Spoel, D.1
Lindahl, E.2
Hess, B.3
Groenhof, G.4
Mark, A.5
-
72
-
-
0029633168
-
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
-
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
-
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
|