Solvation of Hydrogen Bonded Systems: CH···O, OH···O, and Cooperativity

摘要: The effect of solvation upon hydrogen bonds is assessed by a number computational techniques. SCRF approach and its more refined variants, which treat the solvent as polarizable continuum, are compared with results obtained via treatment discrete interactions individual molecules. CH··O H-bonds very much like influence conventional OH··O bonds. Results continuum model not altered explicit inclusion first hydration sphere. H-bond energy arising from CαH group amino acids fairly substantial can even exceed NH··O in certain conformations polypeptide. On other hand, both rapidly weaken when placed an aqueous environment. Chains composed show comparable degree cooperativity do When medium, lessens along strength H-bonds. functional side chains acids, such histidine, form simultaneously at sites. Multiple follow usual patterns positive negative found within one-dimensional H-bonded chains. calculated pertinent molecule medium considerably smaller than combined interaction surrounding water However, this difference each computed vacuo, but rather