MOLECULAR-DYNAMICS SIMULATION OF CELLOBIOSE IN WATER

被引:60
作者
HARDY, BJ
SARKO, A
机构
[1] SUNY COLL ENVIRONM SCI & FORESTRY,DEPT CHEM,SYRACUSE,NY 13210
[2] SUNY COLL ENVIRONM SCI & FORESTRY,CELLULOSE RES INST,SYRACUSE,NY 13210
关键词
D O I
10.1002/jcc.540140710
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The conformational behavior of cellobiose was studied by molecular dynamics simulation in a periodic box of waters. Several different initial conformations were used and the results compared with equivalent vacuum simulations. The average positions and rms fluctuations within single torsional conformations of cellobiose were affected only slightly by the solvent. However, water damped local torsional librations and transitions. The conformational energies of the solute and their fluctuations were also sensitive to the presence of solvent. Intramolecular hydrogen bonding was weakened relative to that observed in vacuo due to competition with solvating waters. All cellobiose hydroxyl groups participated in intermolecular hydrogen bonds with water, with approximately eight hydrogen bonds formed per glucose ring. The hydrogen bonding was predominantly between water hydrogens and solute hydroxyl oxygens. Intermolecular hydrogen bonding to ring and bridge oxygens was seldom present. The diffusion coefficients of both water and solute agree closely with experimental values. Water interchanged rapidly between the solvating first shell and the bulk on the picosecond time scale.
引用
收藏
页码:848 / 857
页数:10
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