ArticleThe journal of physical chemistry letters2015
Development and Application of a Nonbonded Cu(2+) Model That Includes the Jahn-Teller Effect.
Article in The journal of physical chemistry letters, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- Rational design of triazole tyrosinase inhibitors via integrated free energy calculations.Molecular diversity · 2026Article
- Investigating Cu(II) Complexes for MRI: A Comprehensive Approach Using EPR, Relaxometry, and Computational Modeling.Inorganic chemistry · 2026Article
- Nanofabrication of silk microneedles for high-throughput micronutrient delivery and continuous sap monitoring in plants.Nature nanotechnology · 2025Article
- Development and Application of FeACS omega · 2025Article
- Article
- Engineering Synthetic Electron Transfer Chains from Metallopeptide Membranes.Inorganic chemistry · 2024Article
- Molecular Insights into Cu/Zn Metal Response to the Amyloid β-Peptide (1-42).ACS physical chemistry Au · 2024Article
- Prion Protein Octarepeat Domain Forms Transient β-Sheet Structures upon Residue-Specific Binding to Cu(II) and Zn(II) Ions.Biochemistry · 2023Article
- Computational Analysis of Triazole-Based Kojic Acid Analogs as Tyrosinase Inhibitors by Molecular Dynamics and Free Energy Calculations.Molecules (Basel, Switzerland) · 2022Article
- Analysis of Kojic Acid Derivatives as Competitive Inhibitors of Tyrosinase: A Molecular Modeling Approach.Molecules (Basel, Switzerland) · 2021Article
- A Rare Natural Benzo[International journal of molecular sciences · 2020Article
- Systematic Parametrization of Divalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models.Journal of chemical theory and computation · 2020Article
- Evaluating the Performance of a Non-Bonded CuInternational journal of molecular sciences · 2020Article
- Site-Specific Interactions with Copper Promote Amyloid Fibril Formation for λ6aJL2-R24G.ACS omega · 2020Article
- A unified picture of the covalent bond within quantum-accurate force fields: From organic molecules to metallic complexes' reactivity.Science advances · 2019Article
- Empirical Valence Bond Simulations Suggest a Direct Hydride Transfer Mechanism for Human Diamine Oxidase.ACS omega · 2018Article
- Simulations of CYP51A from Aspergillus fumigatus in a model bilayer provide insights into triazole drug resistance.Medical mycology · 2018Article
- Extending the Nonbonded Cationic Dummy Model to Account for Ion-Induced Dipole Interactions.The journal of physical chemistry letters · 2017Article
- Metal Ion Modeling Using Classical Mechanics.Chemical reviews · 2017Review
- Excitation Dependent Phosphorous Property and New Model of the Structured Green Luminescence in ZnO.Scientific reports · 2017Article
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Authors and funding
3 authors.
Funding
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 Cu(2+) 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 Cu(2+). 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 Cu(2+)-dependent biological systems using classical models.
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