Proteins in vacuo.: Denaturation of highly-charged lysozyme studied by molecular dynamics simulations

被引:38
|
作者
Reimann, CT
Velázquez, I
Tapia, O
机构
[1] Univ Uppsala, Dept Mat Sci, Div Ion Phys, S-75121 Uppsala, Sweden
[2] Univ Uppsala, Dept Chem Phys, S-75121 Uppsala, Sweden
来源
JOURNAL OF PHYSICAL CHEMISTRY B | 1998年 / 102卷 / 46期
关键词
D O I
10.1021/jp982543p
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Molecular dynamics (MD) simulations have been employed to address the structural changes of lysozyme (LYZ) in vacuo driven by Coulomb forces associated with multiple protonation, as occurs in electrospray ionization. Some general features which emerged from this MD study are that sufficiently high charge states drove significant unfolding and reshaping of the tertiary structure, while domain and secondary structures survived to some extent. Generally, higher charge was required to effect denaturation in comparison with experimental observations. Other physical factors not presently included in the model, viz., high internal energy, may be required to reduce the barrier for driving the unfolding process.
引用
收藏
页码:9344 / 9352
页数:9
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