Development and Application of a Nonbonded Cu2+ Model That Includes the Jahn-Teller Effect

被引:66
作者
Liao, Qinghua [1 ]
Kamerlin, Shina Caroline Lynn [2 ]
Strodel, Birgit [1 ,3 ]
机构
[1] Forschungszentrum Julich, Inst Complex Syst Struct Biochem, D-52425 Julich, Germany
[2] Uppsala Univ, Dept Cell & Mol Biol, S-75124 Uppsala, Sweden
[3] Univ Dusseldorf, Inst Theoret & Computat Chem, D-40225 Dusseldorf, Germany
来源
JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2015年 / 6卷 / 13期
基金
欧洲研究理事会;
关键词
AMYLOID-BETA-PEPTIDE; MOLECULAR-DYNAMICS SIMULATIONS; FORCE-FIELD; SUPEROXIDE-DISMUTASE; ALZHEIMER-DISEASE; ION; ZINC; PARAMETERS; COPPER; BINDING;
D O I
10.1021/acs.jpclett.5b01122
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
Metal ions are both ubiquitous to and crucial in biology. In classical simulations, they are typically described as simple van der Waals spheres, making it difficult to provide reliable force field descriptions for them. An alternative is given by nonbonded dummy models, in which the central metal atom is surrounded by dummy particles that each carry a partial charge. While such dummy models already exist for other metal ions, none is available yet for Cu2+ because of the challenge to reproduce the Jahn-Teller distortion. This challenge is addressed in the current study, where, for the first time, a dummy model including a Jahn-Teller effect is developed for Cu2+. We successfully validate its usefulness by studying metal binding in two biological systems: the amyloid-beta peptide and the mixed-metal enzyme superoxide dismutase. We believe that our parameters will be of significant value for the computational study of Cu2+'-dependent biological systems using classical models.
引用
收藏
页码:2657 / 2662
页数:6
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