Similar to biological macromolecules such as DNA and proteins, the precise control over the monomer position in sequence-defined polymers is of paramount importance for tuning their structures and properties toward achieving specific functions. Here, we apply molecular network analysis on three-dimensional structures issued from molecular dynamics simulations to decipher how the chain organization of trifunctional catalytic oligomers is influenced by the oligomer sequence and the length of oligo(ethylene oxide) spacers. Our findings demonstrate that the tuning of their primary structures is crucial for favoring cooperative interactions between the catalytic units and thus higher catalytic activities. This combined approach can assist in establishing structure-property relationships, leading to a more rational design of sequence-defined catalytic oligomers via computational chemistry.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jcim.2c00101 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Reconstructing Progenitor State Hierarchy and Dynamics Using Lineage Barcoding Data.
Methods Mol Biol
January 2025
Department of Biomedical Engineering, Johns Hopkins University School of Medicine, Baltimore, MD, USA.
Measurements of cell phylogeny based on natural or induced mutations, known as lineage barcodes, in conjunction with molecular phenotype have become increasingly feasible for a large number of single cells. In this chapter, we delve into Quantitative Fate Mapping (QFM) and its computational pipeline, which enables the interrogation of the dynamics of progenitor cells and their fate restriction during development. The methods described here include inferring cell phylogeny with the Phylotime model, and reconstructing progenitor state hierarchy, commitment time, population size, and commitment bias with the ICE-FASE algorithm.
View Article and Find Full Text PDFEnhancing Al-Air Battery Performance with Beta-d-Glucose and Adonite Additives: A Combined Electrochemical and Theoretical Study.
Langmuir
January 2025
Department of Chemistry, Yuvaraja's College, University of Mysore, Manasagangotri, 570006 Mysuru, India.
Al-air batteries are distinguished by their high theoretical energy density, yet their broader application is hindered by hydrogen evolution corrosion. This research focuses Beta (+) d-glucose (S1) and Adonite (S2) as potential corrosion inhibitors for the Al-5052 alloy within a 4 M NaOH solution. Utilizing electrochemical techniques, hydrogen evolution assessments, and surface analyses, our findings indicate enhancements in anode utilization by 21.
View Article and Find Full Text PDFOptimized smFISH Pipeline for Studying Nascent Transcription in Mouse Embryonic Tissue Samples.
Methods Mol Biol
January 2025
Stowers Institute for Medical Research, Kansas City, MO, USA.
Understanding the spatial and temporal dynamics of gene expression is crucial for unraveling molecular mechanisms underlying various biological processes. While traditional methods have offered insights into gene expression patterns, they primarily focus on mature mRNA transcripts, lacking real-time visualization of newly synthesized or nascent transcription events. Recent advancements in monitoring nascent transcription in live cells provide valuable insights into transcriptional dynamics.
View Article and Find Full Text PDFCircular RNAs in the pathogenesis of SARS-CoV-2: potential diagnostic biomarkers and therapeutic targets.
Funct Integr Genomics
January 2025
Department of Clinical Laboratory, the Fourth Affiliated Hospital of School of medicine, International Institutes of Medicine, Zhejiang University, Yiwu, China.
Since December 2019, the global dissemination of a novel coronavirus has precipitated a notable public health crisis, prompting considerable interest and scrutiny from governmental and scholarly entities. Substantial research efforts have been dedicated to exploring diverse facets of this novel coronavirus, encompassing its pathogenesis, transmission dynamics, and therapeutic interventions. Recent findings suggest that circular RNAs (circRNAs) exert a pivotal influence on modulating viral infectivity and immune defense mechanisms.
View Article and Find Full Text PDFBiophysical and Structural Features of αβT-Cell Receptor Mechanosensing: A Paradigmatic Shift in Understanding T-Cell Activation.
Immunol Rev
December 2024
Laboratory of Immunobiology, Dana-Farber Cancer Institute, Boston, Massachusetts, USA.
αβT cells protect vertebrates against many diseases, optimizing surveillance using mechanical force to distinguish between pathophysiologic cellular alterations and normal self-constituents. The multi-subunit αβT-cell receptor (TCR) operates outside of thermal equilibrium, harvesting energy via physical forces generated by T-cell motility and actin-myosin machinery. When a peptide-bound major histocompatibility complex molecule (pMHC) on an antigen presenting cell is ligated, the αβTCR on the T cell leverages force to form a catch bond, prolonging bond lifetime, and enhancing antigen discrimination.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!