Ontology highlight
ABSTRACT:
SUBMITTER: Neale C
PROVIDER: S-EPMC4008834 | biostudies-other | 2014 Apr
REPOSITORIES: biostudies-other
Neale Chris C Hsu Jenny C Y JC Yip Christopher M CM Pomès Régis R
Biophysical journal 20140401 8
We use all-atom molecular dynamics simulations on a massive scale to compute the standard binding free energy of the 13-residue antimicrobial peptide indolicidin to a lipid bilayer. The analysis of statistical convergence reveals systematic sampling errors that correlate with reorganization of the bilayer on the microsecond timescale and persist throughout a total of 1.4 ms of sampling. Consistent with experimental observations, indolicidin induces membrane thinning, although the simulations sig ...[more]