MSDE emerging investigators 2018
Juan de Pablo, Editorial Board Chair, and Neil Hammond, Executive Editor, introduce the first MSDE Emerging Investigators themed issue.
Introducing the MSDE Emerging Investigators 2018
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.
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.
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.
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.
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.
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.
Paper
A solution-processable dissymmetric porous organic cage
A dissymmetric, soluble, porous organic cage from a low-cost racemic precursor.
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.
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.
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.
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).
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.
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.
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.
Polarization energy of two charged dielectric spheres in close contact
Cohesive energy of charged dielectric spheres in close contact.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.