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Studies On Hydrogen Bonds: Part IV. Proposed Working Criteria for Assessing Qualitative Strength of Hydrogen Bonds

Mitra, Jay Ati and Ramakrishnan, C (2009) Studies On Hydrogen Bonds: Part IV. Proposed Working Criteria for Assessing Qualitative Strength of Hydrogen Bonds. In: International Journal of Peptide and Protein Research, 17 (4). 401 - 411.

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Official URL: http://www3.interscience.wiley.com/journal/1215926...

Abstract

The data obtained in the earlier parts of this series for the donor and acceptor end parameters of N-H. O and O-H. O hydrogen bonds have been utilised to obtain a qualitative working criterion to classify the hydrogen bonds into three categories: "very good" (VG), "moderately good" (MG) and weak (W). The general distribution curves for all the four parameters are found to be nearly of the Gaussian type. Assuming that the VG hydrogen bonds lie between 0 and ± la, MG hydrogen bonds between ± 1 and ± 2, W hydrogen bonds beyond ± 2 (where is the standard deviation), suitable cut-off limits for classifying the hydrogen bonds in the three categories have been derived. These limits are used to get VG and MG ranges for the four parameters 1 and θ (at the donor end) and ± and ± (at the acceptor end). The qualitative strength of a hydrogen bond is decided by the cumulative application of the criteria to all the four parameters. The criterion has been further applied to some practical examples in conformational studies such as α-helix and can be used for obtaining suitable location of hydrogen atoms to form good hydrogen bonds. An empirical approach to the energy of hydrogen bonds in the three categories has also been presented.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Munksgaard Int Publ Ltd.
Keywords: conformation • hydrogen bonded • criteria for hydrogen bonds • energy of hydrogen bonds • hydrogen bonds • N-H. O • hydrogen bonds • O-H. O • parameters • hydrogen bond • quality of hydrogen bond
Department/Centre: Division of Biological Sciences > Molecular Biophysics Unit
Depositing User: Manjula Kadadallimath
Date Deposited: 04 Jan 2010 06:08
Last Modified: 08 Jan 2010 11:31
URI: http://eprints.iisc.ac.in/id/eprint/23745

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