Journal Article

FZJ-2015-07322

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Development and Application of a Nonbonded Cu $^{2+}$ Model That Includes the Jahn–Teller Effect

Liao, Q.FZJ* ; Kamerlin, S. C. L. ; Strodel, B. (Corresponding author)FZJ*

2015
ACS Washington, DC

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Please use a persistent id in citations: http://hdl.handle.net/2128/9564  doi:10.1021/acs.jpclett.5b01122

Abstract: 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-β 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.

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Contributing Institute(s):

1. Strukturbiochemie (ICS-6)

Research Program(s):

1. 553 - Physical Basis of Diseases (POF3-553) (POF3-553)

Appears in the scientific report 2015

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Database coverage:
; ; Current Contents - Physical, Chemical and Earth Sciences ; Free to read ; IF >= 5 ; JCR ; NCBI Molecular Biology Database ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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