ReviewChemical Society reviews2018
Molecular simulations of self-assembling bio-inspired supramolecular systems and their connection to experiments.
Review in Chemical Society reviews, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 52 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
52 citing papers in PubMed, 180 citations in OpenAlex.
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- Collective fluctuations underlying nanobody inhibitory activity targetingbioRxiv : the preprint server for biology · 2026Article
- Multifunctional Guest-Hosting Triple-Stranded Helicates: From Anion Recognition to Quantum Information Applications.Accounts of chemical research · 2026Article
- Secondary Structure Bead-Encoded Amphiphilicity Biases Peptide Self-Assembly Prediction in MARTINI Coarse-Grained Simulations.ACS applied materials & interfaces · 2026Article
- Molecular Simulations of Polymer-based Drug Nanocarriers: From Physical and Structural Properties to Controlled Release.Advanced healthcare materials · 2026Review
- Computational Workflow to Unravel the Structural Dynamics of Supramolecular Metallacages in Solution.Journal of chemical theory and computation · 2025Article
- The Ascent of Supramolecular Polymers and Gels in Asymmetric Catalysis.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Review
- Molecular Modeling Is Key to Understanding Supramolecular Resorcinarenyl Capsules, Inclusion Complex Formation and Organic Reactions in Nanoconfined Space.Molecules (Basel, Switzerland) · 2025Review
- A constant pH molecular dynamics and experimental study on the effect of different pH on the structure of urease from Sporosarcina pasteurii.Journal of molecular modeling · 2025Article
- Molecular dynamics and machine learning stratify motion-dependent activity profiles of S-layer destabilizing nanobodies.PNAS nexus · 2024Article
- Rational strategies for improving the efficiency of design and discovery of nanomedicines.Nature communications · 2024Review
- Mineral-associated organic matter is heterogeneous and structured by hydrophobic, charged, and polar interactions.Proceedings of the National Academy of Sciences of the United States of America · 2024Article
- Biopreservation strategies using bacteriocins to control meat spoilage and foodborne outbreaks.Italian journal of food safety · 2024Review
- Chirality and pH Influence the Self-Assembly of Antimicrobial Lipopeptides with Diverse Nanostructures.ACS applied bio materials · 2024Article
- Review
- Smart Molecular Imaging and Theranostic Probes by Enzymatic Molecular In Situ Self-Assembly.JACS Au · 2024Review
- Heterologous Production of Antimicrobial Peptides: Notes to Consider.The protein journal · 2024Article
- Assessment of the MARTINI 3 Performance for Short Peptide Self-Assembly.Journal of chemical theory and computation · 2024Article
- Watching Molecular Nanotubes Self-Assemble in Real Time.Journal of the American Chemical Society · 2023Article
- Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling.Proceedings of the National Academy of Sciences of the United States of America · 2023Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
3 authors at 1 institution in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In bionanotechnology, the field of creating functional materials consisting of bio-inspired molecules, the function and shape of a nanostructure only appear through the assembly of many small molecules together. The large number of building blocks required to define a nanostructure combined with the many degrees of freedom in packing small molecules has long precluded molecular simulations, but recent advances in computational hardware as well as software have made classical simulations available to this strongly expanding field. Here, we review the state of the art in simulations of self-assembling bio-inspired supramolecular systems. We will first discuss progress in force fields, simulation protocols and enhanced sampling techniques using recent examples. Secondly, we will focus on efforts to enable the comparison of experimentally accessible observables and computational results. Experimental quantities that can be measured by microscopy, spectroscopy and scattering can be linked to simulation output either directly or indirectly, via quantum mechanical or semi-empirical techniques. Overall, we aim to provide an overview of the various computational approaches to understand not only the molecular architecture of nanostructures, but also the mechanism of their formation.
Identifiers
What OpenQuestion holds
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.