Department of Chemistry, Memorial University of Newfoundland , St. John's, Newfoundland A1B 3X7, Canada.
J Am Chem Soc. 2014 Oct 29;136(43):15111-3. doi: 10.1021/ja508063s. Epub 2014 Oct 21.
The high membrane permeability of H2S was studied using polarizable molecular dynamics simulations of a DPPC lipid bilayer. The solubility-diffusion model predicts permeability coefficients of H2S and H2O that are in good agreement with experiment. The computed diffusion coefficient profile shows H2S to diffuse at a lower rate than H2O, but the barrier for H2S permeation on the Gibbs energy profile is negligible. The hydrophobicity of H2S allows it to partition into the paraffinic interior of the membrane readily.
采用 DPPC 脂双层的极化分子动力学模拟研究了 H2S 的高膜透过性。溶解度-扩散模型预测的 H2S 和 H2O 的渗透系数与实验吻合良好。计算得到的扩散系数分布表明 H2S 的扩散速度比 H2O 慢，但 Gibbs 自由能分布中 H2S 渗透的势垒可以忽略不计。H2S 的疏水性使其能够轻易地分配到膜的非极性内部。
