Our work involves a computational study on the relative and absolute solvation of small organic solutes in cyclohexane. Specifically, we are studying the series of solutes acetamide, N-methylacetamide and N,Ndimethyl acetamide to gain insight into the impact of the organic solvent on the experimentally determined non-additive solvation of these amides in water. As anticipated, the free energy of solvation in a periodic box of cyclohexane is most favorable for N,N-dimethyl acetamide and least favorable for acetamide. In addition, we are presently engaged in calculations on the absolute free energy of solvation of N-methylacetamide. We are are also currently conducting a relative FEP study on the series 2-hydroxybenzyl alcohol, 3-hydroxybenzyl alcohol and 4-hydroxybenzyl alcohol in cyclohexane. It is hoped that this study will clarify issues related to water bridged hydrogen bond interactions, which have been hypothesized as important for protein folding. We have employed extensive use of the Computer Graphics Lab for the visualization of the solutes in vacuo and in the cyclohexane box for all of the studies.
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