Protonation of DMPC in a bilayer environment using a linear response approximation

Vitor H. Teixeira, Diogo Vila-Viccosa, António M. Baptista, Miguel Machuqueiro

Research output: Contribution to journalArticlepeer-review

26 Citations (Scopus)


pH is a very important property, influencing all important biomolecules such as proteins, nucleic acids, and lipids. The effect of pH on proteins has been the subject of many computational works in recent years. However, the same has not been done for lipids, especially in their most biologically relevant environment: the bilayer. A reason for this is the inherent technical difficulty in dealing with this type of periodic systems. Here, we tackle this problem by developing a Poisson-Boltzmann-based method that takes in consideration the periodic boundary conditions of lipid bilayer patches. We used this approach with a linear response approximation to calculate the pKa value of a DMPC molecule when diluted in zwitterionic lipids. Our results show that DMPC protonation only becomes relevant at quite low pH values (2-3). However, when it happens, it has a strong impact on lipid conformations, leading to significant heterogeneity in the membrane.

Original languageEnglish
Pages (from-to)2176-2184
Number of pages9
JournalJournal Of Chemical Theory And Computation
Issue number5
Publication statusPublished - 13 May 2014


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