Conformational possibilities of glycerol molecule
Keywords:
Glycerol, ethylenglycol, set of conformers, molecular mechanics, MM2 force field
Abstract
By molecular mechanics, systematic exploration of the conformational space of glycerol molecule was carried out and complete set of its stable undegenerated conformations was revealed. The set includes 90 conformes. Distribution of glycerol retainers within the main types of the molecule backbone conformations aa, ay, bb, by, and yy has been studied. Comparison of the capabilities of different force fields of molecular mechanics to describe the systems with H-bonds was carried out. It was shown that both increasing of the relative contribution of hydrogen binding and talking into account the directionality of these interactions are needed to describe the system with H-binding more correctly.
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References
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Dawidowsky J, Bermejo FJ, Fayos R, Fernandez-Pernandez-Perea R, Bennington SM, Criado A. Phys. Rev. E. 1996;53:5079.
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Pardo JA, Saiz L, Guardia E. Mol. Struc. 1997;416:243.
Teppen BJ, Cao M, Frey RF, van Alsenoy C, Miller DM, Schafer L. J. Mol. Struct. 1994;314:169.
Chelli R, Procacci P, Cardini G, Valle RG, Califano S. Phys. Chem. Chem. Phys. 1999;1:871.
Chelli R, Procacci P, Cardini G, Califano S. Phys. Chem. Chem. Phys. 1999;1:879.
Chelli R, Gervasio FL, Gellini C, Procacci P, Cardini G, Schettino V. Phys. Chem. A. 2000;104:5351.
Chelli R, Gervasio FL, Gellini C, Procacci P, Cardini G, Schettino V. Phys. Chem. A.2000;104:11220.
Van den Enden L, van Alsenoy C, Scardale JN, Schafer L. J. Mol. Struc. 1983;104:471.
Van Alsenoy C, Klimkowski VJ, Ewbank JD, Schafer L. J. Mol. Sruc. 1985;121:153.
Jonsdottir SO, Klein RA. Fluid Phase Equilibria. 1997;132:117.
Leach AR. Molecular Modelling. Principles and Applications. Addison Wesley Longman Ltd; 1996. 598.
Burkert U, Ellindzher N. Molekuliarnaia mekhanika. M.:Mir. 1986. 365p. (in Russian)
Burkert U. Tetrahedron. 1979;35:209.
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Tu K, Tobias DJ, Blasie JK, Klein ML. Biophys. J. 1996;70:595.
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Published
2004-06-03
Cited
How to Cite
Lisnyak, Y. V., Kosevich, M. V., & Gubskaya, A. V. (2004). Conformational possibilities of glycerol molecule. Biophysical Bulletin, 12(14), 5-15. Retrieved from https://periodicals.karazin.ua/biophysvisnyk/article/view/12394
Section
Molecular biophysics
Copyright (c) 2004 Biophysical visnik
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