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Rheological and structural properties of associated polymer networks studied via non-equilibrium molecular dynamics simulation

期刊: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2021; 6 (6)

An intensive understanding of the rheological and structural properties of polymer physical networks formed via associative functional groups of chain......

Bioinspired micro/nanomotors towards a self-propelled noninvasive diagnosis and treatment of cancer

期刊: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2021; 6 (8)

The last two decades have witnessed an extensive exploration of micro/nanomotors for an effective biomedical diagnosis and therapy. A nanomotor is a t......

Impact of fluorine substituted pi-bridges on the photovoltaic performance of organic small-molecule donor materials

期刊: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2021; 6 (9)

Two analogue molecules, BDTP-2F with difluorobenzene pi-bridges and BDTP-4F with tetrafluorobenzene pi-bridges, are designed to investigate the impact......

Square patterns formed from the directed self-assembly of block copolymers

期刊: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2021; 6 (5)

Since tremendous progress has been made, directed self-assembly (DSA) of block copolymers has been regarded as one of the most promising bottom-up lit......

Sequence-based peptide identification, generation, and property prediction with deep learning: a review

期刊: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2021; 6 (6)

Over the past few years, deep learning has demonstrated itself to be a powerful tool in many areas, especially bioinformatics. With its previous succe......

Designing stable bimetallic nanoclusters via an iterative two-step optimization approach

期刊: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2021; 6 (7)

Determining the energetically most favorable structure of nanoparticles is a fundamentally important task towards understanding their stability. In th......

Study of the structure-activity relationship of metallocene-catalysed poly-alpha-olefin (mPAO) base oil

期刊: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2021; 6 (9)

In this paper, alpha-olefins with different chain lengths are used as monomers, and metallocene catalysts were used to prepare low-viscosity metalloce......

Manipulating the interactions between the lipid bilayer and triblock Janus nanoparticles: insight from dissipative particle dynamics

期刊: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2021; 6 (2)

Triblock Janus nanoparticles (TJPs) have demonstrated unique physical properties that make them beneficial for versatile biomedical applications, but ......

In silico strategy for isoform-selective 5-HT2AR and 5-HT2CR inhibitors

期刊: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2021; 6 (2)

5-HT2AR and 5-HT2CR are widely expressed throughout the brain and have been drawing significant clinical interest due to their involvement in mediatin......

Rational design of porous organic molecules (POMs) based on B-heterocyclic carbenes

期刊: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2021; 6 (2)

We have rationally designed and computationally verified 36 porous organic molecules (POMs), 3 types of novel 2D covalent organic frameworks (COFs) an......

Recent advances in stimuli-responsive polymers for sensing and actuation

期刊: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2021; 6 (2)

Stimuli-responsive polymers (SRPs) are capable of changing their solubility, conformation, and volume in response to external stimuli. By understandin......

Magnetism modulation of Co3S4 towards the efficient hydrogen evolution reaction

期刊: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2020; 5 (2)

Transition metal sulfides have been widely used as highly-efficient and low-cost electrocatalysts for water splitting. We performed systematic first-p......

Recent progress in molecular engineering to tailor organic-inorganic interfaces in composite membranes

期刊: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2020; 5 (2)

Organic-inorganic composite membranes are of great interest in modern water treatment processes because they offer potentially superior separation eff......

Interfacial solar evaporation for water production: from structure design to reliable performance

期刊: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2020; 5 (2)

Interfacial solar evaporation has emerged as a convenient and efficient strategy for harvesting solar energy, and shows promising application in the f......

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

期刊: MOLECULAR SYSTEMS DESIGN & ENGINEERING, 2020; 5 (1)

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

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