Ab initio study of hydrogen-bond formation between cyclic ethers and selected amino acid side chains.

Abstract

Binding energies for hydrogen-bonded complexes of six cyclic ethers with five hydrogen-bond donor molecules that mimic selected amino acid side chains have been calculated at the MP2/6-31G*, MP2/6-31+G*, MP2/6-311++G**(single point), and MP2/aug-cc-pvtz levels, using geometries obtained with or without counterpoise corrections throughout the geometry… (More)

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@article{Nagy2006AbIS, title={Ab initio study of hydrogen-bond formation between cyclic ethers and selected amino acid side chains.}, author={Peter I. Nagy and Paul W. Erhardt}, journal={The journal of physical chemistry. A}, year={2006}, volume={110 51}, pages={13923-32} }