Theoretical Chemistry and Biochemistry group, SRSMC, CNRS, Nancy University, Boulevard des Aiguillettes, BP 70239, 54506 Vandoeuvre-lès-Nancy, France.
Phys Chem Chem Phys. 2011 Jun 28;13(24):11579-82. doi: 10.1039/c1cp20117d. Epub 2011 May 20.
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.
氨基酸在水/疏水界面转移的机制具有重要的生物学意义，但目前了解甚少。QM/MM 联合模拟表明，中性甘氨酸在中性化发生前约 1nm 进入疏水区。界面效应显著影响互变异构体的相对稳定性。
