PMID: 9168149Apr 26, 1997Paper

Alamethicin channels - modelling via restrained molecular dynamics simulations

Biochimica Et Biophysica Acta
J BreedM S Sansom

Abstract

Alamethicin channels have been modelled as approximately parallel bundles of transbilayer helices containing between N = 4 and 8 helices per bundle. Initial models were generated by in vacuo restrained molecular dynamics (MD) simulations, and were refined by 60 ps MD simulations with water molecules present within and at the mouths of the central pore. The helix bundles were stabilized by networks of H-bonds between intra-pore water molecules and Gln-7 side-chains. Channel conductances were predicted on the basis of pore radius profiles, and suggested that the N = 4 bundle formed an occluded pore, whereas pores with N > or = 5 helices per bundle were open. Continuum electrostatics calculations suggested that the N = 6 pore is cation-selective, whereas pores with N > or = 7 helices per bundle were predicted to be somewhat less ion-selective.

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Citations

Feb 27, 1999·BioEssays : News and Reviews in Molecular, Cellular and Developmental Biology·M S SansomR Bull
Jun 19, 1998·Current Opinion in Structural Biology·M S Sansom
Nov 5, 2002·Biophysical Journal·D Peter TielemanMark S P Sansom
Apr 23, 2014·Biochimica Et Biophysica Acta·Asif Rahaman, Themis Lazaridis
Sep 28, 2013·Biochimica Et Biophysica Acta·Asif Rahaman, Themis Lazaridis
Apr 1, 1997·FEBS Letters·A L GriceM S Sansom
Nov 25, 1998·Biophysical Journal·G R Smith, M S Sansom
Sep 23, 2016·Biophysical Journal·B Scott Perrin, Richard W Pastor
May 9, 2001·Biochimica Et Biophysica Acta·P C BigginM S Sansom
Jun 26, 2007·Chemistry & Biodiversity·Balázs LeitgebLászló Kredics
Jun 26, 2007·Chemistry & Biodiversity·G Andrew Woolley
Jul 2, 1999·Biophysical Chemistry·G R Smith, M S Sansom
Jun 9, 2012·The Journal of Physical Chemistry. B·Claudia U HjørringgaardTroels Skrydstrup
Jul 21, 2006·The Journal of Physical Chemistry. B·Qing Zhu, Mark W Vaughn
May 18, 2011·Biophysical Journal·Michael A WilsonAndrew Pohorille
Mar 2, 2010·Biochimica Et Biophysica Acta·Maja Mihajlovic, Themis Lazaridis
Apr 21, 2010·Biochimica Et Biophysica Acta·Maja Mihajlovic, Themis Lazaridis

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