Issue 24, 2011
From the journal:

Physical Chemistry Chemical Physics

Simulation of amino acid diffusion across water/hydrophobic interfaces†

Marilia T. C. Martins-Costaa  and  Manuel F. Ruiz-López*a  

* Corresponding authors

a Theoretical Chemistry and Biochemistry group, SRSMC, CNRS, Nancy University, Boulevard des Aiguillettes, BP 70239, 54506 Vandoeuvre-lès-Nancy, France
E-mail: Marilia.Martins-Costa@cbt.uhp-nancy.fr, Manuel.Ruiz@cbt.uhp-nancy
Fax: +33 383684371
Tel: +33 383684376, +33 383684378

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.

Graphical abstract: Simulation of amino acid diffusion across water/hydrophobic interfaces

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Article information

DOI
https://doi.org/10.1039/C1CP20117D
Article type
Communication
Submitted
13 Jan 2011
Accepted
04 May 2011
First published
20 May 2011

Phys. Chem. Chem. Phys., 2011,13, 11579-11582

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Simulation of amino acid diffusion across water/hydrophobic interfaces

M. T. C. Martins-Costa and M. F. Ruiz-López, Phys. Chem. Chem. Phys., 2011, 13, 11579 DOI: 10.1039/C1CP20117D

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