ArticleACS omega2022
Well-Tempered Metadynamics Simulations Predict the Structural and Dynamic Properties of a Chiral 24-Atom Macrocycle in Solution.
Article in ACS omega, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
What it found
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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
17 citing papers in PubMed.
- Article
- Thermodynamic and Structural Insights into Endocrine Disruptor Adsorption.The journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
- Mechanistic Insights into Lysine Cyclodeaminase Catalysis.ACS omega · 2026Article
- Toward the Engineering of Chameleonicity: Quantum Mechanical Prediction for the Octanol/Water Distributions of Large Flexible Triazine Macrocycles.Journal of chemical information and modeling · 2026Article
- Unraveling C‑Peptide's Role in MIDY: A Structural Perspective.ACS omega · 2026Article
- A Competing Hydrogen Bond Network Offers Access to a New Conformation in 24-Atom Triazine Macrocycles.Molecules (Basel, Switzerland) · 2025Article
- Triazine Macrocycle Libraries: Synthesis, logD Prediction, and a Surprisingly Hydrophobic, Membrane-Permeable Diamine.ACS medicinal chemistry letters · 2025Article
- Choreoisosteres: Pseudoatom Variation in Macrocyclic Hinges Conserves Structure and Dynamics.ACS physical chemistry Au · 2025Article
- Conservation of structure and dynamic behavior in triazine macrocycles with opportunities for subtle control of hinge motion.Organic & biomolecular chemistry · 2025Article
- Impact of Solvent and Protonation State on Rotational Barriers in [s]-Triazines.The Journal of organic chemistry · 2024Article
- Toward physics-based precision medicine: Exploiting protein dynamics to design new therapeutics and interpret variants.Protein science : a publication of the Protein Society · 2024Review
- Proton Affinity and Conformational Integrity of a 24-Atom Triazine Macrocycle across Physiologically Relevant pH.The Journal of organic chemistry · 2024Article
- Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity.Journal of chemical information and modeling · 2023Article
- Adaptation of Empirical Methods to Predict the LogD of Triazine Macrocycles.ACS medicinal chemistry letters · 2023Article
- Controlling Swing Rates in Macrocyclic Molecular Mortise Hinges.Chemistry (Weinheim an der Bergstrasse, Germany) · 2023Article
- A Model for the Rapid Assessment of Solution Structures for 24-Atom Macrocycles: The Impact of β-Branched Amino Acids on Conformation.The Journal of organic chemistry · 2023Article
- Computational and Experimental Evidence for Templated Macrocyclization: The Role of a Hydrogen Bond Network in the Quantitative Dimerization of 24-Atom Macrocycles.Molecules (Basel, Switzerland) · 2023Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
Inspired by therapeutic potential, the molecular engineering of macrocycles is garnering increased interest. Exercising control with design, however, is challenging due to the dynamic behavior that these molecules must demonstrate in order to be bioactive. Herein, the value of metadynamics simulations is demonstrated: the free-energy surfaces calculated reveal folded and flattened accessible conformations of a 24-atom macrocycle separated by barriers of ∼6 kT under experimentally relevant conditions. Simulations reveal that the dominant conformer is folded-an observation consistent with a solid-state structure determined by X-ray crystallography and a network of rOes established by
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Registered trials
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