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Coordination Stoichiometry Effects on the Binding Hierarchy of Histamine and Imidazole–M2+ Complexes

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成果类型:
期刊论文
作者:
Jake Song;Eesha Khare;Li Rao;Markus J Buehler;Niels Holten‐Andersen
通讯作者:
Jake Song<&wdkj&>Niels Holten-Andersen
作者机构:
[Jake Song] Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA, 02139 USA
Department of Bioengineering and Department of Materials Science and Engineering, Lehigh University, 27 Memorial Dr W, Bethlehem, PA, 18015 USA
[Li Rao] Department of Chemistry, Central China Normal University, Wuhan, 430079 P. R. China
Laboratory for Atomistic and Molecular Mechanics (LAMM), Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA, 02139 USA
Center for Computational Science and Engineering, Schwarzman College of Computing, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA, 02139 USA
通讯机构:
[Jake Song; Niels Holten-Andersen] D
Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA, 02139 USA<&wdkj&>Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, MA, 02139 USA<&wdkj&>Department of Bioengineering and Department of Materials Science and Engineering, Lehigh University, 27 Memorial Dr W, Bethlehem, PA, 18015 USA
语种:
英文
关键词:
density functional theory;metal coordination;polymers;rheology
期刊:
Macromolecular Rapid Communications
ISSN:
1022-1336
年:
2023
卷:
44
期:
17
页码:
2300077-
基金类别:
Army Research Office
机构署名:
本校为第一机构
院系归属:
化学学院
摘要:
Histidine–metal coordination complexes exhibit a metal‐dependent binding stability that remains poorly understood. Computational and experimental techniques show that the observed hierarchy of histidine–metal binding affinity can be attributed to a metal‐specific preference for different coordination numbers, where copper (Cu2+) exhibits high binding affinity at low coordination numbers and nickel (Ni2+) exhibits high binding affinity at high coordination numbers. Abstract Histidine–M2+ coordination bonds are a recognized bond motif in bio...

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