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Themed collection MSDE Emerging Investigators 2018

27 items
Editorial

MSDE emerging investigators 2018

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

Graphical abstract: MSDE emerging investigators 2018
From the themed collection: MSDE Emerging Investigators 2018
Profile

Introducing the MSDE Emerging Investigators 2018

From the themed collection: MSDE Emerging Investigators 2018
Review Article

Thermodynamic and first-principles biomolecular simulations applied to synthetic biology: promoter and aptamer designs

A review of recent advances of in silico technology toward de novo synthetic biological design.

Graphical abstract: Thermodynamic and first-principles biomolecular simulations applied to synthetic biology: promoter and aptamer designs
From the themed collection: MSDE Emerging Investigators 2018
Paper

Identifying peptide sequences that can control the assembly of gold nanostructures

We have investigated the role of peptide folding and developed strategies to make assembled gold nanostructures.

Graphical abstract: Identifying peptide sequences that can control the assembly of gold nanostructures
From the themed collection: MSDE Emerging Investigators 2018
Paper

Unusual solvent polarity dependent excitation relaxation dynamics of a bis[p-ethynyldithiobenzoato]Pd-linked bis[(porphinato)zinc] complex

A porphyrin dimer linked by a Pd(II)-based linker displays unusual excited-state dynamics where solvent polarity steers singlet and triplet decay-channel population.

Graphical abstract: Unusual solvent polarity dependent excitation relaxation dynamics of a bis[p-ethynyldithiobenzoato]Pd-linked bis[(porphinato)zinc] complex
From the themed collection: MSDE Emerging Investigators 2018
Paper

Statistical models are able to predict ionic liquid viscosity across a wide range of chemical functionalities and experimental conditions

Herein we present a method of developing predictive models of viscosity for ionic liquids (ILs) using publicly available data in the ILThermo database and the open-source software toolkits PyChem, RDKit, and SciKit-Learn.

Graphical abstract: Statistical models are able to predict ionic liquid viscosity across a wide range of chemical functionalities and experimental conditions
Paper

Metal-to-insulator transition in SmNiO3 induced by chemical doping: a first principles study

We applied first principles calculations to study the chemical doping induced metal-to-insulator transition in SmNiO3.

Graphical abstract: Metal-to-insulator transition in SmNiO3 induced by chemical doping: a first principles study
From the themed collection: MSDE Emerging Investigators 2018
Paper

CO2 packing polymorphism under confinement in cylindrical nanopores

We investigate the effect of cylindrical nano-confinement on the phase behaviour of a rigid model of carbon dioxide using both molecular dynamics and well tempered metadynamics.

Graphical abstract: CO2 packing polymorphism under confinement in cylindrical nanopores
From the themed collection: MSDE Emerging Investigators 2018
Open Access Paper

A solution-processable dissymmetric porous organic cage

A dissymmetric, soluble, porous organic cage from a low-cost racemic precursor.

Graphical abstract: A solution-processable dissymmetric porous organic cage
Paper

Accurate density functional theory (DFT) protocol for screening and designing chain transfer and branching agents for LDPE systems

This work emphasizes the importance of considering multiple reaction pathways when estimating the rate parameters for free radical polymerization using DFT.

Graphical abstract: Accurate density functional theory (DFT) protocol for screening and designing chain transfer and branching agents for LDPE systems
From the themed collection: MSDE Emerging Investigators 2018
Paper

Inverse design of grafted nanoparticles for targeted self-assembly

Two dimensional nanoparticle lattices can exhibit unique optical, electrical, and chemical properties giving rise to emerging applications for photovoltaic conversion, electronics and optical devices.

Graphical abstract: Inverse design of grafted nanoparticles for targeted self-assembly
From the themed collection: MSDE Emerging Investigators 2018
Paper

Evaluation of affibody charge modification identified by synthetic consensus design in molecular PET imaging of epidermal growth factor receptor

EGFR-binding affibodies engineered for different charge distributions exhibit differential performance in molecular PET imaging of EGFR.

Graphical abstract: Evaluation of affibody charge modification identified by synthetic consensus design in molecular PET imaging of epidermal growth factor receptor
From the themed collection: MSDE Emerging Investigators 2018
Paper

Anti-viral RNAi nanoparticles protect shrimp against white spot disease

Nearly 20% of cultured shrimp die every year due to viral diseases. In this study, we evaluated the capacity of nanoparticulate RNA interference (RNAi) to down-regulate genes in Penaeus vannamei shrimp and protect shrimp against white spot syndrome virus (WSSV, i.e. white spot disease).

Graphical abstract: Anti-viral RNAi nanoparticles protect shrimp against white spot disease
From the themed collection: MSDE Emerging Investigators 2018
Paper

Tuning chain interaction entropy in complex coacervation using polymer stiffness, architecture, and salt valency

Theory and simulation demonstrate how molecular features can be used to design the phase behavior of polymeric complex coacervates.

Graphical abstract: Tuning chain interaction entropy in complex coacervation using polymer stiffness, architecture, and salt valency
From the themed collection: MSDE Emerging Investigators 2018
Paper

Cooperative effects of inorganic and organic structure-directing agents in ZSM-5 crystallization

A combination of bulk crystallization studies and molecular modelling are used to elucidate the role of dual inorganic/organic SDAs in ZSM-5 synthesis. Our findings reveal unexpected synergistic effects on crystallization times and physicochemical properties.

Graphical abstract: Cooperative effects of inorganic and organic structure-directing agents in ZSM-5 crystallization
From the themed collection: MSDE Emerging Investigators 2018
Paper

Unfolding dynamics of small peptides biased by constant mechanical forces

We show how multi-ensemble Markov state models can be combined with constant-force equilibrium simulations.

Graphical abstract: Unfolding dynamics of small peptides biased by constant mechanical forces
From the themed collection: MSDE Emerging Investigators 2018
Paper

Polarization energy of two charged dielectric spheres in close contact

Cohesive energy of charged dielectric spheres in close contact.

Graphical abstract: Polarization energy of two charged dielectric spheres in close contact
From the themed collection: MSDE Emerging Investigators 2018
Paper

Rational design of conjugated side chains for high-performance all-polymer solar cells

High-performance all-polymer solar cells were developed by employing an asymmetric benzo[1,2-b:4,5-b′]dithiophene unit with one thiophene and one 4-methoxythiophene conjugated side chain in the donor polymer, which enabled fine-tuning of energy levels and phase separation.

Graphical abstract: Rational design of conjugated side chains for high-performance all-polymer solar cells
From the themed collection: MSDE Emerging Investigators 2018
Paper

Reversible switching of solid-state luminescence by heat-induced interconversion of molecular packing

Reversible solid-state luminescence switching in divinylbenzene derivatives by heat-induced interconversion of molecular packing is studied. The effect of mechanical stimuli on the molecular assemblies is also described.

Graphical abstract: Reversible switching of solid-state luminescence by heat-induced interconversion of molecular packing
From the themed collection: MSDE Emerging Investigators 2018
Paper

The effect of alkylthio side chains in oligothiophene-based donor materials for organic solar cells

The engineering of alkylthio side chains in the molecular conjugated backbone of small molecules is in favor of achieving a linear molecular backbone conformation, slightly red-shifting the absorption spectrum, and down-shifting the HOMO energy level of the resulting molecule.

Graphical abstract: The effect of alkylthio side chains in oligothiophene-based donor materials for organic solar cells
From the themed collection: MSDE Emerging Investigators 2018
Paper

pH responsive glycopolymer nanoparticles for targeted delivery of anti-cancer drugs

Over the past decade, there has been a great deal of interest in the integration of nanotechnology and carbohydrates.

Graphical abstract: pH responsive glycopolymer nanoparticles for targeted delivery of anti-cancer drugs
From the themed collection: MSDE Emerging Investigators 2018
Paper

Polymer blend-filled nanoparticle films via monomer-driven infiltration of polymer and photopolymerization

A facile process to fabricate multiphasic nanocomposite films consisting of polymer blends and high loadings of nanoparticles is developed.

Graphical abstract: Polymer blend-filled nanoparticle films via monomer-driven infiltration of polymer and photopolymerization
From the themed collection: MSDE Emerging Investigators 2018
Paper

Computational transport analysis of antibody-drug conjugate bystander effects and payload tumoral distribution: implications for therapy

A computational model predicting bystander payload distribution as a function of controllable design parameters for guiding efficient clinical ADC development.

Graphical abstract: Computational transport analysis of antibody-drug conjugate bystander effects and payload tumoral distribution: implications for therapy
From the themed collection: MSDE Emerging Investigators 2018
Paper

Enhancing molecular safety and health assessment via index smoothing and prioritisation

To enhance the measurement of molecular hazard level in CAMD to design molecules with improved safety, health and product performance.

Graphical abstract: Enhancing molecular safety and health assessment via index smoothing and prioritisation
From the themed collection: MSDE Emerging Investigators 2018
Paper

Rational design of patchy colloids via landscape engineering

A new approach for inverse design of self-assembling building blocks by rational sculpting of the underlying self-assembly free energy landscape.

Graphical abstract: Rational design of patchy colloids via landscape engineering
From the themed collection: MSDE Emerging Investigators 2018
Open Access Paper

The porogen effect on the complexation step of trinitrotoluene–methacrylic acid: towards efficient imprinted polymer sensors

An optimal porogen for a better complex and an enhanced TNT sensor.

Graphical abstract: The porogen effect on the complexation step of trinitrotoluene–methacrylic acid: towards efficient imprinted polymer sensors
From the themed collection: MSDE Emerging Investigators 2018
Paper

Evaluation of circularly polarized luminescence in a chiral lanthanide ensemble

The circularly polarized luminescence of a chiral europium(III) (EuIII) complex species has been successfully evaluated in an ensemble system.

Graphical abstract: Evaluation of circularly polarized luminescence in a chiral lanthanide ensemble
From the themed collection: MSDE Emerging Investigators 2018
27 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 2018 Molecular Systems Design & Engineering Emerging Investigators were individually nominated by members of the journal Editorial and Advisory Boards 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 2018.

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