simple model to simulate protein-membrane interactions with inclusion of electrostatics

VILLARREAL MA

Sierra de la Ventana

Congreso; XLIII Reunión Anual de la Sociedad Argentina de Biofísica; 2014

Sociedad Argentina de Biofisica

A simple model to simulate protein-membrane interactions We present a minimalistic model to describe protein-membrane interactions. One bead per aminoacid was used to describe protein structure, centered in the alpha carbon position. Structure based potentials were used to model particle-particle interactions. The lipid bilayer is represented as five slabs, which account for the water phase, the lipid headgroup, and the membrane interior. The interaction of the protein with the membrane is based on lipid-water partition coefficients and the exposed surface area of each amino acid. The interaction potential is modeled with discrete changes in energy, and therefore can be used in discrete molecular dynamics simulations (DMD). Here we present the calibration of the model against experimental results of binding constants, and preliminary applications of the refolding of a transmembrane protein.