Inclusion of protonation effects in the simulation of proteins in membrane environments

Abstract

"Electrostatic effects, such as protonation/deprotonation events, are of crucial importance in the cell, especially when they take place in membrane environments. The study of such phenomena presents several challenges, some of which have been addressed using experimental and theoretical approaches, with varying degrees of success. Theoretical or computational methods in particular are extremely useful in obtaining information that complements and helps to contextualize experimental results, providing valuable insights into mechanistic details in this type of system.(...)"