New in silico methods to model biological membranes with increased realism
By: Miguel Machuqueiro
From: Universidade de Lisboa
At: Instituto de Investigação Interdisciplinar, Anfiteatro
[2014-04-24]
The study of biological membranes has been for quite some time a challenge for researchers. In recent years, molecular modelling is probably the field of research that has more enthusiastically contributed with information at the atomic level. A detailed description of a lipid bilayer has to take in consideration all important factors that affect the membrane behaviour and stability. pH is recognizably one of these factors even though it is usually ignored due to its high complexity in terms of modelling.
The presence of negatively charged groups in the membrane gives rise to a surface electrostatic potential. The negative charges come mainly from anionic lipids which are prone to protonation under certain conditions. It is not so uncommon to find this fact neglected in the literature. Many studies, both experimental and theoretical, tend to “simplify†the problem by using zwiterionic phospholipids in their membrane models.
In this presentation, I will introduce a new method that allows the inclusion of pH in molecular dynamics simulations of lipid bilayers. The most recent results on the application of the method will be presented.
