IFLYSIB   05383
INSTITUTO DE FISICA DE LIQUIDOS Y SISTEMAS BIOLOGICOS
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Molecular Dynamic Simulation of Mannitol and Sorbitol in water
Autor/es:
BARRIOS, I.A; MC.CARTHY, A.N.; GRIGERA, J.R.
Lugar:
Salta, Argentina
Reunión:
Congreso; XXXIV Annual Meeting of the Argentinian Biophysiacl Society 210. 3rd Latin American Protein Society Meeting; 2010
Institución organizadora:
SAB
Resumen:
Molecular Dynamic Simulation of Mannitol and Sorbitol in WaterBarrios, I.A.; McCarthy, A.; Grigera, J.R.IFLYSIB, University of La Plata, 59 N° 789- c.c. 565, 1900, La Plata, Argentina. e-mail: ibarrios@iflysib.unlp.edu.arAbstractDiastereoisomeric hexitols mannitol (MTL) and sorbitol (SOR) differ only in the position of –OH group of C (4).Theyare characterized by their polar nature and their ability to participate in hydrogen bonding, both as donor and acceptor.They therefore display a high affinity for water, and it is to be expected that solute-solvent hydrogen bonding should playsome role in determining their conformation in water solution. They have quite different properties in water and it isgenerally assumed that the differences are due to specific interaction with this solvent.Recently a conformational analysis1 suggests that the SOR chain remains extended in a 3 molal solution, in contrast to thebent conformation found experimentally in the crystalline form and from a short simulation we have previouslyperformed.2 In an attempt to analyze if the discrepancy is due to the simulation time or other factors as well, we havemade extensive (20 ns) MD studies of SOR and MTL at infinite dilution using different sets of partial charges. Here, wefocus the analysis in their specific interaction with water.The hydration structure was analyzed by determining the wateroxygen radial distribution RDF of the water around each oxygen atom of the polyols, the number of water-solutehydrogen bonds, the residence time and the occupancy fraction time of the water molecules with the solute.References: 1Lebert, P.E. Mason, R.M. Venable; A.Cesaro, M.-L. Saboungi, R.W. Pastor; J.W. Brady. Carbohydrates Research, 344, 2009, 2229-2235.2 Grigera, J.R. J.Chem.Soc.Faraday Trans.1, 1988, 84 (8), 2603-2608.Acknowledgments: CONICET, CIC, UNLP.