title: Simulation of amino acid diffusion across water/hydrophobic interfaces.
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.
authors: Theoretical 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
authors: Marilia T C
authors: MT
authors: Martins-Costa
authors: Manuel F
authors: MF
authors: Ruiz-López