Naslov
Coarse-grained model of titrating peptides interacting with lipid bilayers

Autori
Tesei, Giulio ; Vazdar, Mario ; Lund, Mikael

Izvornik
The Journal of chemical physics (0021-9606) 149 (2018), 24; 244108, 13

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
peptide ; bilayer ; coarse graining ; molecular dynamics

Sažetak
Molecular-level computer simulations of peptide aggregation, translocation, and protonation at and in biomembranes are impeded by the large time and length scales involved. We present a computa- tionally efficient, coarse-grained, and solvent-free model for the interaction between lipid bilayers and peptides. The model combines an accurate description of mechanical membrane properties with a new granular representation of the dielectric mismatch between lipids and the aqueous phase. All-atom force fields can be easily mapped onto the coarse-grained model, and parame- ters for coarse-grained monopeptides accurately extrapolate to membrane permeation free ener- gies for the corresponding dipeptides and tripeptides. Acid-base equilibria of titratable amino acid residues are further studied using a constant-pH ensemble, capturing protonation state changes upon membrane translocation. Important differences between histidine, lysine, and arginine are observed, which are in good agreement with experimental observations.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA