Conformational possibilities of glycerol molecule
Keywords:
Glycerol, ethylenglycol, set of conformers, molecular mechanics, MM2 force fieldAbstract
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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