ArticleInternational journal of molecular sciences2021
Molecular Dynamics Simulations of a Catalytic Multivalent Peptide-Nanoparticle Complex.
Article in International journal of molecular sciences, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
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Who cites it
8 citing papers in PubMed, 27 citations in OpenAlex.
- Peptide nanozymes: An emerging direction for functional enzyme mimics.Bioactive materials · 2024Review
- Transition-Metal-Oxide-Based Nanozymes for Antitumor Applications.Materials (Basel, Switzerland) · 2024Review
- Deconstructing Electrostatics of Functionalized Metal Nanoparticles from Molecular Dynamics Simulations.The journal of physical chemistry. B · 2023Article
- Application of Molecular Dynamics Simulations to Determine Interactions between Canary Seed (International journal of molecular sciences · 2023Article
- The Conformational Dynamics of the Ligands Determines the Electronic Circular Dichroism of the Chiral AuThe journal of physical chemistry letters · 2023Article
- Engineering the Aggregation of Dyes on Ligand-Shell Protected Gold Nanoparticles to Promote Plexcitons Formation.Nanomaterials (Basel, Switzerland) · 2022Article
- Role of Ionic Strength in the Formation of Stable Supramolecular Nanoparticle-Protein Conjugates for Biosensing.International journal of molecular sciences · 2022Article
- Molecular Recognition by Gold Nanoparticle-Based Receptors as Defined through Surface Morphology and Pockets Fingerprint.The journal of physical chemistry letters · 2021Article
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 1 country.
Funding
Abstract
Molecular modeling of a supramolecular catalytic system is conducted resulting from the assembling between a small peptide and the surface of cationic self-assembled monolayers on gold nanoparticles, through a multiscale iterative approach including atomistic force field development, flexible docking with Brownian Dynamics and µs-long Molecular Dynamics simulations. Self-assembly is a prerequisite for the catalysis, since the catalytic peptides do not display any activity in the absence of the gold nanocluster. Atomistic simulations reveal details of the association dynamics as regulated by defined conformational changes of the peptide due to peptide length and sequence. Our results show the importance of a rational design of the peptide to enhance the catalytic activity of peptide-nanoparticle conjugates and present a viable computational approach toward the design of enzyme mimics having a complex structure-function relationship, for technological and nanomedical applications.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.