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Themed collection MSDE Emerging Investigators 2020

40 items
Editorial

MSDE emerging investigators 2020

Juan de Pablo, Editorial Board Chair, and Neil Hammond, Executive Editor, introduce the MSDE Emerging Investigators 2020 issue.

Graphical abstract: MSDE emerging investigators 2020
From the themed collection: MSDE Emerging Investigators 2020
Minireview

Bioinspired carbon dots (biodots): emerging fluorophores with tailored multiple functionalities for biomedical, agricultural and environmental applications

This review highlights the recent advances in bioinspired engineering of multifunctional carbon nanodots from natural precursors and their technological applications.

Graphical abstract: Bioinspired carbon dots (biodots): emerging fluorophores with tailored multiple functionalities for biomedical, agricultural and environmental applications
From the themed collection: MSDE Emerging Investigators 2020
Open Access Review Article

Nanomaterials for molecular signal amplification in electrochemical nucleic acid biosensing: recent advances and future prospects for point-of-care diagnostics

This account reviews the major amplification strategies utilizing nanomaterials in electrochemical biosensing for robust and sensitive molecular diagnostics.

Graphical abstract: Nanomaterials for molecular signal amplification in electrochemical nucleic acid biosensing: recent advances and future prospects for point-of-care diagnostics
From the themed collection: MSDE Recent HOT Articles
Review Article

Macromolecular design strategies toward tailoring free volume in glassy polymers for high performance gas separation membranes

This review highlights recently reported novel macromolecular design strategies providing tailorable free volume for high performance gas separation membranes.

Graphical abstract: Macromolecular design strategies toward tailoring free volume in glassy polymers for high performance gas separation membranes
From the themed collection: MSDE Recent HOT Articles
Review Article

Interactions between polymers and liquids during initiated chemical vapor deposition onto liquid substrates

Deposition of materials onto liquid substrates provides complexity due to surface tension, viscosity, and solubility effects.

Graphical abstract: Interactions between polymers and liquids during initiated chemical vapor deposition onto liquid substrates
From the themed collection: MSDE Emerging Investigators 2020
Communication

Visible-to-UV photon upconversion in air-saturated water by multicomponent co-assembly

Visible-to-UV TTA-based photon upconversion in aerated water is achieved for the first time by utilizing oxygen blocking ability of dense multicomponent supramolecular co-assemblies.

Graphical abstract: Visible-to-UV photon upconversion in air-saturated water by multicomponent co-assembly
From the themed collection: MSDE Emerging Investigators 2020
Communication

A dehydrobenzoannulene-based two-dimensional covalent organic framework as an anode material for lithium-ion batteries

A redox-active dehydrobenzoannulene (DBA) monomer was used to construct an efficient porous polymer-based anode material for lithium ion batteries (LIBs).

Graphical abstract: A dehydrobenzoannulene-based two-dimensional covalent organic framework as an anode material for lithium-ion batteries
From the themed collection: MSDE Emerging Investigators 2020
Communication

Electrolyte additives to enable nonaqueous polyelectrolyte solutions for lithium ion batteries

In this work, crown ethers are shown to significantly improve the conductivity of nonaqueous polyelectrolyte solutions, enabling their use in a battery.

Graphical abstract: Electrolyte additives to enable nonaqueous polyelectrolyte solutions for lithium ion batteries
From the themed collection: MSDE Emerging Investigators 2020
Paper

Modeling diffusion of nanocars on a Cu (110) surface

The diffusion of nine “nanocars” is studied on a Cu (110) surface using molecular simulations.

Graphical abstract: Modeling diffusion of nanocars on a Cu (110) surface
From the themed collection: MSDE Emerging Investigators 2020
Paper

Automated determination of n-cyanobiphenyl and n-cyanobiphenyl binary mixtures elastic constants in the nematic phase from molecular simulation

This work explores new techniques in molecular simulation which can be used to precisely determine and engineer elastic properties of liquid crystals for new applications.

Graphical abstract: Automated determination of n-cyanobiphenyl and n-cyanobiphenyl binary mixtures elastic constants in the nematic phase from molecular simulation
From the themed collection: MSDE Emerging Investigators 2020
Paper

Reporter system architecture affects measurements of noncanonical amino acid incorporation efficiency and fidelity

Quantitative reporter systems are critical tools for engineering cells to synthesize proteins containing diverse chemical functionality.

Graphical abstract: Reporter system architecture affects measurements of noncanonical amino acid incorporation efficiency and fidelity
From the themed collection: MSDE Emerging Investigators 2020
Open Access Paper

Structural considerations for physical hydrogels based on polymer–nanoparticle interactions

Designing supramolecular hydrogels for complex translational applications requires the ability to engineer viscoelasticity and flow behaviour at the bulk scale as well as the network structure at the nano and micro scales.

Graphical abstract: Structural considerations for physical hydrogels based on polymer–nanoparticle interactions
From the themed collection: MSDE Emerging Investigators 2020
Paper

How does evolution design functional free energy landscapes of proteins? A case study on the emergence of regulation in the Cyclin Dependent Kinase family

Evolution has altered the free energy landscapes of protein kinases to introduce different regulatory switches and regulate their catalytic activity.

Graphical abstract: How does evolution design functional free energy landscapes of proteins? A case study on the emergence of regulation in the Cyclin Dependent Kinase family
From the themed collection: MSDE Emerging Investigators 2020
Paper

pH-Response of polycation/Ti3C2Tx MXene layer-by-layer assemblies for use as resistive sensors

Highly pH sensitive polycation/MXene multilayers were assembled, and sensitivity was enhanced by varying the polycation.

Graphical abstract: pH-Response of polycation/Ti3C2Tx MXene layer-by-layer assemblies for use as resistive sensors
From the themed collection: MSDE Emerging Investigators 2020
Paper

Engineering porous two-dimensional lattices via self-assembly of non-convex hexagonal platelets

In this work, a molecular-dynamics simulation study of the formation of ordered two-dimensional porous structures is presented.

Graphical abstract: Engineering porous two-dimensional lattices via self-assembly of non-convex hexagonal platelets
From the themed collection: MSDE Emerging Investigators 2020
Open Access Paper

Microfluidics of binary liquid mixtures with temperature-dependent miscibility

We report on the use of temperature to actively control the microfluidic mixing, phase separation and flow patterns of partially miscible binary liquid mixtures.

Graphical abstract: Microfluidics of binary liquid mixtures with temperature-dependent miscibility
From the themed collection: MSDE Emerging Investigators 2020
Paper

Design of protein-based “turn on” molecular probes for intracellular bond cleavage

A novel “turn on” fluorescent probe enabled analysis of the relative rates of intracellular disulfide and dipeptide bond cleavage.

Graphical abstract: Design of protein-based “turn on” molecular probes for intracellular bond cleavage
From the themed collection: MSDE Emerging Investigators 2020
Paper

Parallelized identification of on- and off-target protein interactions

Yeast surface display using multi target selections enables monitoring of specificity profiles for thousands of proteins in parallel.

Graphical abstract: Parallelized identification of on- and off-target protein interactions
From the themed collection: MSDE Emerging Investigators 2020
Paper

Automatic mutual information noise omission (AMINO): generating order parameters for molecular systems

AMINO uses techniques from information theory to generate new order parameters for molecular dyanmics simulations.

Graphical abstract: Automatic mutual information noise omission (AMINO): generating order parameters for molecular systems
From the themed collection: MSDE Emerging Investigators 2020
Paper

Determining order-to-disorder transitions in block copolymer thin films using a self-referencing fluorescent probe

The temperature dependence of vibronic emission bands from fluorophore labels can be correlated with local polymer chemistry of block copolymers thin films for detecting order-to-disorder transitions.

Graphical abstract: Determining order-to-disorder transitions in block copolymer thin films using a self-referencing fluorescent probe
From the themed collection: MSDE Emerging Investigators 2020
Paper

Less may be more: an informed reflection on molecular descriptors for drug design and discovery

The phenomenal advances of machine learning in the context of drug design have led to the development of a plethora of molecular descriptors. And yet, there might be value in using just a handful of them – inspired by our physical intuition.

Graphical abstract: Less may be more: an informed reflection on molecular descriptors for drug design and discovery
From the themed collection: MSDE Emerging Investigators 2020
Paper

Molecular simulations of analyte partitioning and diffusion in liquid crystal sensors

Molecular dynamics simulations predict the effect of analyte transport on the activation time of chemoresponsive liquid crystal sensors to improve sensor selectivity.

Graphical abstract: Molecular simulations of analyte partitioning and diffusion in liquid crystal sensors
From the themed collection: MSDE Recent HOT Articles
Paper

Charting the quantitative relationship between two-dimensional morphology parameters of polyamide membranes and synthesis conditions

We integrate TEM imaging with quantitative morphometry to study polyamide membranes synthesized with monomer concentrations systematically varied, to determine synthesis–morphology correlations.

Graphical abstract: Charting the quantitative relationship between two-dimensional morphology parameters of polyamide membranes and synthesis conditions
From the themed collection: MSDE Recent HOT Articles
Open Access Paper

In situ non-invasive Raman spectroscopic characterisation of succinic acid polymorphism during segmented flow crystallisation

Non-invasive confocal Raman spectroscopy has been integrated into a highly controllable tri-segmented flow crystallisation environment to uncover the crystallisation pathway from nucleation to crystal growth of the polymorphic compound succinic acid.

Graphical abstract: In situ non-invasive Raman spectroscopic characterisation of succinic acid polymorphism during segmented flow crystallisation
From the themed collection: MSDE Emerging Investigators 2020
Paper

Probing transport limitations in thick sintered battery electrodes with neutron imaging

Neutron images indicating redistribution of lithium during discharge at different rates for a battery containing thick sintered electrodes.

Graphical abstract: Probing transport limitations in thick sintered battery electrodes with neutron imaging
From the themed collection: MSDE Emerging Investigators 2020
Paper

Understanding the role of linker flexibility in soft porous coordination polymers

Linker flexibility is a key design parameter that can lead to crystalline materials or amorphous soft porous coordination polymers.

Graphical abstract: Understanding the role of linker flexibility in soft porous coordination polymers
From the themed collection: MSDE Emerging Investigators 2020
Paper

Therapeutic peptide delivery via aptamer-displaying, disulfide-linked peptide amphiphile micelles

Peptide amphiphile micelles (PAMs) are a powerful platform technology for improving the delivery of therapeutic and prophylactic peptides.

Graphical abstract: Therapeutic peptide delivery via aptamer-displaying, disulfide-linked peptide amphiphile micelles
From the themed collection: MSDE Emerging Investigators 2020
Paper

Selective production of 5-hydroxymethylfurfural from fructose in the presence of an acid-functionalized SBA-15 catalyst modified with a sulfoxide polymer

A bifunctional catalyst design incorporating acid sites and DMSO-like polymers increases the selectivity for fructose dehydration to HMF.

Graphical abstract: Selective production of 5-hydroxymethylfurfural from fructose in the presence of an acid-functionalized SBA-15 catalyst modified with a sulfoxide polymer
From the themed collection: MSDE Emerging Investigators 2020
Paper

1D nanowires of non-centrosymmetric molecular semiconductors grown by physical vapor deposition

Understanding how dipolar, non-centrosymmetric organic semiconductors self-assemble, nucleate, and crystallize is integral for designing new molecular solids with unique physical properties and light-matter interactions.

Graphical abstract: 1D nanowires of non-centrosymmetric molecular semiconductors grown by physical vapor deposition
From the themed collection: MSDE Emerging Investigators 2020
Paper

Identification of optimally stable nanocluster geometries via mathematical optimization and density-functional theory

A novel methodology combining mathematical optimization with DFT calculations is developed to determine highly cohesive transition metal nanoclusters.

Graphical abstract: Identification of optimally stable nanocluster geometries via mathematical optimization and density-functional theory
From the themed collection: MSDE Emerging Investigators 2020
Paper

Exploring the limits of adsorption-based CO2 capture using MOFs with PVSA – from molecular design to process economics

We have developed a simple adsorbent screening tool including process economics to evaluate adsorbents for post-combustion capture. 22 MOFs were evaluated for four difference scenarios, UTSA-16 performs inline with the benchmark zeolite 13X.

Graphical abstract: Exploring the limits of adsorption-based CO2 capture using MOFs with PVSA – from molecular design to process economics
From the themed collection: MSDE Recent HOT Articles
Paper

Crystal structure and thermoresponsive luminescence of a 9,10-bis(phenylethynyl)anthracene-based cyclophane

The crystal structure of a cyclophane that exhibits a supercooled nematic phase and thermoresponsive luminescence was solved.

Graphical abstract: Crystal structure and thermoresponsive luminescence of a 9,10-bis(phenylethynyl)anthracene-based cyclophane
From the themed collection: MSDE Emerging Investigators 2020
Paper

Single-molecule nanoscale drug carriers with quantitative supramolecular loading

Efficient, high-yielding dendrimer synthesis is coupled with tunable high-affinity host macrocycles to enable modular drug carriers.

Graphical abstract: Single-molecule nanoscale drug carriers with quantitative supramolecular loading
From the themed collection: MSDE Emerging Investigators 2020
Paper

Computational screening for nested organic cage complexes

Computational simulations were used to screen 8712 combinations of porous organic cages for energetically favourable nested cage complexes.

Graphical abstract: Computational screening for nested organic cage complexes
From the themed collection: MSDE Recent HOT Articles
Paper

Engineering the crystallization behavior of an organic compound mixed with polymers using hidden liquid phase domains

The crystallization behavior of pyrene mixed with polystyrene, poly(ethylene-alt-propylene) or poly(2-vinylpyridine) is investigated using the differential scanning calorimetry (DSC) technique to understand the effects of polymers on the crystallization of organic compounds.

Graphical abstract: Engineering the crystallization behavior of an organic compound mixed with polymers using hidden liquid phase domains
From the themed collection: MSDE Emerging Investigators 2020
Paper

Exploiting hydrophobicity and hydrophilicity in nanopores as a design principle for “smart” MOF microtanks for methane storage

First computational screening to unveil the chemistry and structure combinations for MOF materials that could make microtanks for methane storage possible.

Graphical abstract: Exploiting hydrophobicity and hydrophilicity in nanopores as a design principle for “smart” MOF microtanks for methane storage
From the themed collection: MSDE Emerging Investigators 2020
Paper

Controlling the physical and electrochemical properties of block copolymer-based porous carbon fibers by pyrolysis temperature

Pyrolysis temperature is an important processing parameter that determines the physical and electrochemical properties of block copolymer-based porous carbon fibers.

Graphical abstract: Controlling the physical and electrochemical properties of block copolymer-based porous carbon fibers by pyrolysis temperature
From the themed collection: MSDE Emerging Investigators 2020
Open Access Paper

Enumeration of de novo inorganic complexes for chemical discovery and machine learning

Enumerated, de novo transition metal complexes have unique spin state properties and accelerate machine learning model training.

Graphical abstract: Enumeration of de novo inorganic complexes for chemical discovery and machine learning
From the themed collection: MSDE Recent HOT Articles
Paper

Synthesis of bio-inspired viscoelastic molecular networks by metal-induced protein assembly

An inducible protein assembly system is desirable for developing high-order biomolecular architectures with dynamic properties.

Graphical abstract: Synthesis of bio-inspired viscoelastic molecular networks by metal-induced protein assembly
From the themed collection: MSDE Emerging Investigators 2020
Paper

Design rules for dynamic-template-directed crystallization of conjugated polymers

The substrate-conjugated polymer interaction strength serves as a unifying metric to gauge the effectiveness of dynamic templates in directing crystallization.

Graphical abstract: Design rules for dynamic-template-directed crystallization of conjugated polymers
From the themed collection: MSDE Emerging Investigators 2020
40 items

About this collection

From MSDE

This collection features work that showcases molecular engineering approaches from leading scientists in the earlier stages of their independent research careers. The 2020 Molecular Systems Design & Engineering Emerging Investigators were individually nominated by members of the journal Editorial and Advisory Boards and previous Emerging Investigators in recognition of their potential to influence future directions in the field.

Accompanying this collection is the Emerging Investigators special issue, in which these articles will be formally published. This issue is scheduled for early 2020.

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