n -杂环碳烯保护金纳米团簇琥珀相容力场的建立。

IF 5.5 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2025-09-08 DOI:10.1021/acs.jctc.5c00945

María Francisca Matus,Maryam Sabooni Asre Hazer,Sami Malola,Hannu Häkkinen

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引用次数: 0

摘要

n -杂环碳烯（NHC）保护的金纳米簇（aunc）由于其高稳定性和强光致发光性而成为生物医学应用的有前途的候选者。然而，由于缺乏可靠的力场参数，将它们整合到原子分子动力学（MD）模拟中，以促进对它们在生物环境中的行为的理解，一直受到阻碍。在这里，我们提出了一组新的参数，用于nhc保护aunc的经典MD模拟，完全兼容AMBER力场。通过基于密度泛函理论（DFT）的分析验证，并将其应用于配体刚性与光学特性相关的案例研究中，这项工作为生物医学用途的nhc保护aunc的预测建模和合理设计打开了大门。

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Development of an AMBER-Compatible Force Field for Gold Nanoclusters Protected by N-Heterocyclic Carbenes.

N-Heterocyclic carbene (NHC)-protected gold nanoclusters (AuNCs) have emerged as promising candidates for biomedical applications due to their high stability and strong photoluminescence. However, their integration into atomistic molecular dynamics (MD) simulations, which facilitates an understanding of their behavior in biological environments, has been hindered by the lack of reliable force field parameters. Here, we present a new set of parameters for classical MD simulations of NHC-protected AuNCs, fully compatible with the AMBER force field. Validated through density functional theory (DFT)-based analyses and applied in a case study correlating ligand rigidity to optical properties, this work opens the door to predictive modeling and rational design of NHC-protected AuNCs for biomedical uses.

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来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.