Molecular dynamics study of lignin constituents in water

References

Ban, F., Lundqvist, M.J., Boyd, R.J., Eriksson, L.A. (2002) Theoretical studies of the cross-linking mechanism between cytosine and tyrosine. J. Am. Chem. Soc.124:2753–2761.10.1021/ja011528mSuche in Google Scholar

Baucher, M., Monties, B., van Montagu, M., Boerjan, W. (1998) Biosynthesis and genetic engineering of lignin. Crit. Rev. Plant Sci.17:125–197.10.1080/07352689891304203Suche in Google Scholar

Becke, A.D. (1993) A new mixing of Hartree-Fock and local density functional theories. J. Chem. Phys.98:1372–1377.10.1063/1.464304Suche in Google Scholar

Berendsen, H.J.C., Postma, J.P.M., Van Gunsteren, W.F., Hermans, J. (1981) Intermolecular Forces. Reidel, Dordrecht, The Netherlands.Suche in Google Scholar

Berendsen, H.J.C., Postma, J.P.M., Van Gunsteren, W.F., DiNola, A., Haak, J.R. (1984) Molecular dynamics with coupling to an external bath. J. Chem. Phys.81:3684–3690.10.1063/1.448118Suche in Google Scholar

Berendsen, H.J.C., van der Spoel, D., van Drunen, R. (1995) GROMACS: a message-passing parallel molecular dynamics implementation. Comp. Phys. Commun.91:43–56.10.1016/0010-4655(95)00042-ESuche in Google Scholar

Berger, O., Edholm, O., Jähnig, F. (1997) Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature. Biophysical J.:722002–2013.10.1016/S0006-3495(97)78845-3Suche in Google Scholar

Chioccara, F., Poli, S., Rindone, B., Pilati, T., Brunow, G., Pietikäinen, P., Setälä, H. (1993) Regio- and diastereo-selective synthesis of dimeric lignins using oxidative coupling. Acta Chem. Scand.47:610–616.10.3891/acta.chem.scand.47-0610Suche in Google Scholar

Durbeej, B., Eriksson, L.A. (2003a) A density functional theory study of coniferyl alcohol intermonomeric cross linkages in lignin – three-dimensional structures, stabilities and the thermodynamic control hypothesis. Holzforschung57:150–164.10.1515/HF.2003.024Suche in Google Scholar

Durbeej, B., Eriksson, L.A. (2003b) Spin distribution in dehydrogenated coniferyl alcohol and associated dilignol radicals. Holzforschung57:59–61.10.1515/HF.2003.009Suche in Google Scholar

Durbeej, B., Eriksson, L.A. (2003c) Formation of β-O4 lignin models – a theoretical study. Holzforschung57:466–478.10.1515/HF.2003.070Suche in Google Scholar

Elder, T.J., Ede, R.M. (1995) Coupling of coniferyl alcohol in the formation of dilignols. A molecular orbital study. In: Proceedings of the 8^th International Symposium on Wood and Pulping Chemistry, Vol. 1. Gummerus Kirjapaino Oy, Helsinki. pp. 115–122.Suche in Google Scholar

Elder, T.J., McKee, M.L., Worley, S.D. (1988) The application of molecular orbital calculations to wood chemistry V. The formation and reactivity of quinone methide intermediates. Holzforschung42:233–240.Suche in Google Scholar

Faulon, J.L., Hatcher, P.G. (1994) Is there any order in the structure of lignin?Energy Fuels8:402–407.10.1021/ef00044a018Suche in Google Scholar

Freudenberg, K. (1965) Lignin: its constitution and formation from p-hydroxycinnamyl alcohols. Science148:595–600.10.1126/science.148.3670.595Suche in Google Scholar

Frisch, M.J. et al. (2003) Gaussian 03 Rev. A.3. Gaussian Inc, Pittsburgh, PA.Suche in Google Scholar

Glasser, W.G., Glasser, H.R. (1974) Simulation of reactions with lignin by computer (SIMREL). 1. Polymerization of coniferyl alcohol monomers. Macromolecules7:17–27.Suche in Google Scholar

Glasser, W.G., Glasser, H.R. (1981) The evaluation of lignin's chemical structure by experimental and computer simulation techniques. Pap. Puu2:71–83.Suche in Google Scholar

Glasser, W.G., Glasser, H.R., Morohoshi, N. (1981) Simulation of reactions with lignin by computer (SIMREL). 6. Interpretation of primary experimental analysis data (“Analysis program”). Macromolecules14:253–262.Suche in Google Scholar

Higuchi, T. (1985) In: Biosynthesis and Biodegradation of Wood Components. Academic Press, Orlando, FL. p. 141.Suche in Google Scholar

Houtman, C.J. (1999) What factors control dimerization of coniferyl alcohol?Holzforschung53:585–589.10.1515/HF.1999.097Suche in Google Scholar

Houtman, C.J., Atalla, R.H. (1995) Cellulose-lignin interactions. Plant Physiol.107:977–984.10.1104/pp.107.3.977Suche in Google Scholar

Lange, H., Wagner, B., Yan, J.F., Kaler, E.W., McCarthy, J.L. (1992) Computer modeling of gymnosperm lignins: synthesis and characterization. In: Proceedings of the 7^th International Symposium on Wood and Pulping Chemistry. Vol. 1. Beijing. pp. 111–122.Suche in Google Scholar

Lee, C., Yang, W., Parr, R.G. (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B37:785–789.10.1103/PhysRevB.37.785Suche in Google Scholar

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.Suche in Google Scholar

Lundquist, K. (1992) Proton (1H) NMR spectroscopy. In: Methods in Lignin Chemistry. Eds. S. Y. Lin, C.W. Dence. Springer-Verlag, Berlin. pp. 242–249.10.1007/978-3-642-74065-7_17Suche in Google Scholar

Monties, B. (1989a) Lignins. In: Methods in Plant Biochemistry: Plant Phenolics, Vol. 1. Eds. P.M. Dey, J.B. Harborne. Academic Press, New York. pp. 113–15710.1016/B978-0-12-461011-8.50010-XSuche in Google Scholar

Monties, B. (1989b) Lignins. In: Methods in Plant Biochemistry: Plant Phenolics, Vol. 1. Eds. P.M. Dey, J.B. Harborne. Academic Press, New York. p. 161.10.1016/B978-0-12-461011-8.50010-XSuche in Google Scholar

Monties, B. (1998) Novel structures and properties of lignins in relation to their natural and induced variability in ecotypes, mutants and transgenic plants. Polym. Degrad. Stabil.59:53–64.10.1016/S0141-3910(97)00166-3Suche in Google Scholar

Robert, D. 1992. Carbon-13 nuclear magnetic resonance spectroscopy. In: Methods in Lignin Chemistry. Eds. S.Y. Lin, C.W. Dence. Springer-Verlag, Berlin. pp. 250–273.Suche in Google Scholar

Roussel, M.R., Lim, C. (1995a) Dynamic model of lignin growing in restricted spaces. Macromolecules28:370–376.10.1021/ma00105a052Suche in Google Scholar

Roussel, M.R., Lim, C. (1995b) Discrete, dynamic polymer modeling: a pseudo-diatomic model of lignin. J. Comput. Chem.16:1181–1191.10.1002/jcc.540161002Suche in Google Scholar

Simon, J.P., Eriksson, K.-E. (1995) A molecular mechanics investigation of lignin structure I. Conformational analysis of 1-pheny1-2-phenoxy-1,3-propanediol using MM3. Holzforschung49:429–438.Suche in Google Scholar

Simon, J.P., Eriksson, K.-E. (1996) The significance of intra-molecular hydrogen bonding in the β-O4 linkage of lignin. J. Mol. Struct.384:1–7.Suche in Google Scholar

Simon, J.P., Eriksson, K.-E. (1998) Computational studies of the three-dimensional structure of guaiacyl β-O4 lignin models. Holzforschung52:287–296.10.1515/hfsg.1998.52.3.287Suche in Google Scholar

Stomberg, R., Lundquist, K. (1986) Stereochemical assignment of the diastereomers of 1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol from X-ray analysis. Acta Chem. Scand. A40:705–710.10.3891/acta.chem.scand.40a-0705Suche in Google Scholar

Stomberg, R., Hauteville, M., Lundquist, K. (1988) Studies on lignin model compounds of the β-O4 type: crystal structures of threo-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-1,3-propanediol and 3-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-(2-methoxyphenoxy)-1-propanone-me-thanol (1/1). Acta Chem. Scand. B42:697–707.10.3891/acta.chem.scand.42b-0697Suche in Google Scholar

Tanahashi, M., Takeuchi, H., Higuchi, T. (1976) Dehydrogenative polymerisation of 3,5-disubstituted p-coumarye alcohols. Wood res.61:44–53.Suche in Google Scholar

Terashima, N., Atalla, R.H. (1995) formation and structure of lignified cell wall – factors controlling lignin structure during its formation. In: Proceedings of the 8^th International Symposium on Wood and Pulping chemistry, Vol. 1. Gummerus Kirjapaina Oy, Helsinki. pp. 69–76.Suche in Google Scholar

van der Spoel, D., Lindahl, E. Hess, B., Van Buuren, A.R., Apol, E, Meulenhoff, P.J., Tieleman, D.P., Sijbers, A.L.T.M., Feenstra, K.A., Van Drunen, R., Berendsen, H.J.C. (2004) Gromacs User Manual version 3.2. www.gromacs.org.Suche in Google Scholar