Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

A model has been developed to calculate the electrostatic interaction between biomolecules and lipid bilayers. The effect of ionic strength is included by means of explicit ions, while water is described as a background continuum. The bilayer is considered at the atomic level. The Lekner summation technique is employed to calculate the long-range electrostatic interactions. The new method is employed to estimate the electrostatic contribution to the free energy of binding of sandostatin, a cyclic eight-residue analogue of the peptide hormone somatostatin, to lipid bilayers with thermodynamic integration. Monte Carlo simulation techniques were employed to determine ion distributions and peptide orientations. Both neutral as well as negatively charged lipid bilayers were used. An error analysis to judge the quality of the computation is also presented. The applicability of the Lekner summation technique to combine it with computer simulation models that simulate the adsorption of peptides (and proteins) into the interfacial region of lipid bilayers is discussed.

Bibliography

Juffer, A. H., Shepherd, C. M., & Vogel, H. J. (2001). Protein–membrane electrostatic interactions: Application of the Lekner summation technique. The Journal of Chemical Physics, 114(4), 1892–1905.

Authors 3
  1. André H. Juffer (first)
  2. Craig M. Shepherd (additional)
  3. Hans J. Vogel (additional)
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Dates
Type When
Created 23 years ago (July 26, 2002, 9:24 a.m.)
Deposited 1 year, 6 months ago (Feb. 7, 2024, 9:21 a.m.)
Indexed 1 month, 2 weeks ago (July 2, 2025, 2:45 p.m.)
Issued 24 years, 7 months ago (Jan. 22, 2001)
Published 24 years, 7 months ago (Jan. 22, 2001)
Published Print 24 years, 7 months ago (Jan. 22, 2001)
Funders 0

None

@article{Juffer_2001, title={Protein–membrane electrostatic interactions: Application of the Lekner summation technique}, volume={114}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1334901}, DOI={10.1063/1.1334901}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Juffer, André H. and Shepherd, Craig M. and Vogel, Hans J.}, year={2001}, month=jan, pages={1892–1905} }