title: Estimating the Lipophobic Contributions in Model Membranes.
abstract: The insertion and association of membrane proteins is critical in several cellular processes. These processes were thought to be protein-driven, but increasing evidence points toward an important role of the lipid bilayer. The lipid-mediated contribution has been shown to be important in the association of membrane peptides, but the corresponding "lipophobic" component has not been directly estimated. Here, we calculate the free energy of insertion for transmembrane peptides and estimate the lipophobic component from the cost of cavity formation. The free-energy calculations were performed using the coarse-grain Martini force field, which has been successful in predicting membrane protein interactions. As expected, the charged moieties have the least favorable free energy of insertion and the highest cost of cavity formation. A length dependence was observed in polyalanine peptides with the lipid-mediated component increasing nonlinearly with peptide length. Membrane fluidity was tested by varying the temperature, and opposing effects were observed for short and long peptides. The dependence of the lipid-mediated effects on peptide length and temperature was not uniform and gives valuable insight into the anisotropic nature of the membrane. The results are an important step in estimating membrane effects in protein insertion and association.
authors.affiliation: Physical Chemistry Division, National Chemical Laboratory , Pune 411008, India.
authors.forename: Vikas
authors.initials: V
authors.lastname: Dubey
authors.affiliation: Physical Chemistry Division, National Chemical Laboratory , Pune 411008, India.
authors.forename: Xavier
authors.initials: X
authors.lastname: Prasanna
authors.affiliation: Physical Chemistry Division, National Chemical Laboratory , Pune 411008, India.
authors.forename: Durba
authors.identifier: 0000-0002-3138-1024
authors.initials: D
authors.lastname: Sengupta
mesh_terms: D057927:Hydrophobic and Hydrophilic Interactions; D008051:Lipid Bilayers / Q000737:chemistry*; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D010455:Peptides / Q000737:chemistry; D013269:Stochastic Processes; D013816:Thermodynamics
chemical_list: D008051:Lipid Bilayers; D010455:Peptides