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Updated: Jun 1, 2026

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
Published on: September 1, 2023
Simulation of amino acid diffusion across water/hydrophobic interfaces
Marilia T C Martins-Costa1, Manuel F Ruiz-López
1Theoretical Chemistry and Biochemistry group, SRSMC, CNRS, Nancy University, Boulevard des Aiguillettes, BP 70239, 54506 Vandoeuvre-lès-Nancy, France. Marilia.Martins-Costa@cbt.uhp-nancy.fr
Abstract:
The mechanism of amino acid transfer across water/hydrophobic interfaces has important biological relevance but is poorly understood. Combined QM/MM simulations show that zwitterionic Gly enters the hydrophobic phase till ca. 1 nm before neutralisation occurs. Interfacial effects significantly affect the relative tautomers stability.
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