Ontology highlight
ABSTRACT:
SUBMITTER: Boughton AP
PROVIDER: S-EPMC2953566 | biostudies-literature | 2010 Oct
REPOSITORIES: biostudies-literature
Boughton Andrew P AP Andricioaei Ioan I Chen Zhan Z
Langmuir : the ACS journal of surfaces and colloids 20101001 20
We combined molecular dynamics based free energy calculations with sum frequency generation (SFG) spectroscopy to study the orientational distribution of solvated peptides near hydrophobic surfaces. Using a simplified atomistic model of the polystyrene (PS) surface, molecular dynamics simulations have been applied to compute the orientational probability of an α-helical peptide, magainin 2, with respect to the PS/water interface. Free energy calculations revealed that the preferred (horizontal) ...[more]