Free ene rgy Calculations of the Mutation in a Membrane Protein

Calculating the relative free energy differ ence has bee n one of ma jor subjects in computational bioph ysics. It can help us to q uantitatively understan d solvation, drug binding, protein-protein intera ctions and so on. Our goal in this work is to develop a theoretical model that can accura tely describe the differe nce in the energetics of insertion of native and mutated forms of the am yline peptid e into the lipid bilayers

کلیدواژه ها:

Amylin peptide ، Free energy ، DOPC bilayer ، Molecular dynamics simula tions ، Mutat on ، thermod ynamic integration