NMR studies of electrostatic potential distribution around biologically important molecules.

Abstract:

:A new experimental approach has been developed to study the distribution of local electrostatic potential around specific protons in biologically important molecules. The approach is the development of a method denoted as "spin label/spin probe," which was proposed by one of us (. Mol. Biol. 6:498-507). The proposed method is based upon the quantitative measurement of the contribution of differently charged nitroxide probes to the spin lattice relaxation rate (1/T1) of protons in the molecule of interest, followed by calculation of local electrostatic potential using the classical Debye equation. In parallel, the theoretical calculation of potential distribution with the use of the MacSpartan Plus 1.0 program has been performed. Application of the method to solutions of simple organic molecules (aliphatic and aromatic alcohols, aliphatic carboxylates (propionate anion), and protonated ethyl amine and imidazole) allowed us to estimate the effective potential around the molecules under investigation. These were found to be in good agreement with theoretically expected values. This technique was then applied to zwitterionic amino acids bearing neutral and charged side chains (glycine, lysine, histidine, and aspartic acid). The reliability of the general approach is proved by the data presented in this paper. Application of this new methodology can afford insight into the biochemical significance of electrostatic effects in biological systems.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Likhtenshtein GI,Adin I,Novoselsky A,Shames A,Vaisbuch I,Glaser R

doi

10.1016/S0006-3495(99)76902-X

subject

Has Abstract

pub_date

1999-07-01 00:00:00

pages

443-53

issue

1

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(99)76902-X

journal_volume

77

pub_type

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