Polarizable lipid models and applications for membrane proteins

Abstract

Membrane proteins are almost 1/3 of proteins with known sequences and half of them are drug targets. Their structures, dynamics and functions are modulated by the lipid bilayers. The lipid is the most populated components of cell membrane. The classical force fields for lipids have shown the drawbacks for describing the physical chemistry properties of lipids. Multipole-based polariable force field have some advantages comparing with classical force fields. Here we present AMOEBA type polarizable froce fields for lipids and validate its quality using simple membrane protein. Although its accuracy is very good, its computational speed is pretty slow for large and complicated membrane proteins. We have combined our lipid polarizable models with GPU-based openmm software and enhanced sampling package PLUMED, by doing this implementation we can use this software to study more realistic membrane protein systems with reasonable speed.