Department of Physiology and Biophysics, University of California, Irvine, CA, USA.
Biophys J. 2013 Mar 19;104(6):L12-4. doi: 10.1016/j.bpj.2013.02.006.
The distribution of peptide conformations in the membrane interface is central to partitioning energetics. Molecular-dynamics simulations enable characterization of in-membrane structural dynamics. Here, we describe melittin partitioning into dioleoylphosphatidylcholine lipids using CHARMM and OPLS force fields. Although the OPLS simulation failed to reproduce experimental results, the CHARMM simulation reported was consistent with experiments. The CHARMM simulation showed melittin to be represented by a narrow distribution of folding states in the membrane interface.
肽构象在膜界面中的分布对分配能量学至关重要。分子动力学模拟能够对膜内结构动力学进行特征描述。在此，我们使用 CHARMM 和 OPLS 力场描述了蜂毒素在二油酰基磷脂酰胆碱脂质中的分配。虽然 OPLS 模拟无法再现实验结果，但报告的 CHARMM 模拟结果与实验一致。CHARMM 模拟表明，蜂毒素在膜界面中以折叠状态的狭窄分布来表示。
