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September 30, 2025Open Access

Carboxylate-Rich Disordered Peptide as Selective Nanomolar Chelator for Cu²⁺: A Theoretical Analysis

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Authors

SSS. Shanmugasundaram

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Overview

Theoretical analysis shows Cu²⁺ binds most stably to carboxylate-rich peptide KGKDDED, indicating potential for selective applications.

Key Points

  • Cu²⁺ forms the most stable complex with KGKDDED, characterized by square-planar coordination and low RMSD.
  • Predicted dissociation constant for Cu²⁺ binding is ~10⁻⁸ M, suggesting strong binding affinity.
  • Binding interactions are primarily driven by electrostatics, with a significant desolvation penalty noted.
  • KGKDDED shows promise in applications like biosensors for copper and studies of neurodegenerative diseases.

Cite This Study

S. Shanmugasundaram (2025) studied this question.

synapsesocial.com/papers/68dc12c58a7d58c25ebb08e8https://doi.org/10.21203/rs.3.rs-7716739/v1
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