2012/12/31 by Alireza Mashaghi, Pouya Partovi‐Azar, Tayebeh Jadidi +7 · 1 voice
Biochemistry, Genetics and Molecular Biology · Chemistry · Physics and Astronomy · #Electrochemical Analysis and Applications #Lipid Membrane Structure and Behavior #Spectroscopy and Quantum Chemical Studies
paper · doi:10.1021/jp3119617
openalex publication_date 2012/12/31 · openalex created_date 2025/10/10 · openalex updated_date 2026/06/15
The structure and autoionization of water at the water–phospholipid interface are investigated by ab initio molecular dynamics and ab initio Monte Carlo simulations using local density approximation (LDA) and generalized gradient approximation (GGA) for the exchange–correlation energy functional. Depending on the lipid headgroup, strongly enhanced ionization is observed, leading to the dissociation of several water molecules into H + and OH – per lipid. The results can shed light on the phenomena of the high proton conductivity along membranes that has been reported experimentally.