MSDE emerging investigators 2020
Juan de Pablo, Editorial Board Chair, and Neil Hammond, Executive Editor, introduce the MSDE Emerging Investigators 2020 issue.
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.
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.
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.
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.
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.
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).
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.
Modeling diffusion of nanocars on a Cu (110) surface
The diffusion of nine “nanocars” is studied on a Cu (110) surface using molecular simulations.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
About this collection
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.