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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR

Published on: December 16, 2013

Computational modelling of supramolecular metallopeptide assemblies.

Lorena Roldán Martín¹, Luis Rodríguez Santiago¹, Ivan V Korendovych²

¹Departament de Química, Universitat Autònoma de Barcelona, Bellaterra, Spain.

Methods in Enzymology

|May 30, 2024

Summary

Investigating metallopeptide assemblies using multiscale computational strategies reveals key insights into their structure and dynamics. This approach aids understanding of neurodegenerative diseases and catalytic de novo systems.

Keywords:

Amyloid Catalytic peptides Molecular modeling Multiscale approaches

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Area of Science:

Supramolecular chemistry
Computational biophysics
Metallopeptide self-assemblies

Background:

Interactions between metallic compounds/ions and peptide self-assemblies are crucial but structurally challenging to study experimentally.
Understanding these interactions is vital for both natural systems (e.g., neurodegenerative diseases) and de novo designed systems (e.g., catalysts).

Purpose of the Study:

To present general multiscale computational strategies for studying metallopeptide assemblies.
To apply these strategies to peptides implicated in neurodegenerative diseases and catalytic de novo fibrillar systems.

Main Methods:

Development and application of multiscale computational strategies.
Includes: metal binding site prediction, metallic moiety docking, classical and accelerated molecular dynamics, and QM/MM calculations.

Main Results:

Successful application of the multiscale computational protocol to model metallopeptide systems.
Provides structural insights into metallopeptide assemblies relevant to disease and catalysis.

Conclusions:

Multiscale computational chemistry offers a powerful complementary approach to experimental methods for studying metallopeptide assemblies.
The presented strategies can be adapted for diverse metallopeptide systems, highlighting both successes and areas for future development.