Molecular theory of the static dielectric constant of dipolar fluids.

The link between the static dielectric constant and the microscopic intermolecular interactions is the Kirkwood g factor, which depends on the orientational structure of the fluid. Over the years, there have been several attempts to provide an accurate description of the orientational structure of dipolar fluids using molecular theories. However, these approaches were either limited to mean-field approximations for the pair correlation function or, more recently, limited to adjusting the orientational dependence to simulation data.

Hydrogen Production and Its Applications to Mobility.

Hydrogen has been identified as one of the key elements to bolster longer-term climate neutrality and strategic autonomy for several major countries. Multiple road maps emphasize the need to accelerate deployment across its supply chain and utilization. Being one of the major contributors to global CO emissions, the transportation sector finds in hydrogen an appealing alternative to reach sustainable development through either its direct use in fuel cells or further transformation to sustainable fuels.

Novel drug-target interactions via link prediction and network embedding.

Background: As many interactions between the chemical and genomic space remain undiscovered, computational methods able to identify potential drug-target interactions (DTIs) are employed to accelerate drug discovery and reduce the required cost. Predicting new DTIs can leverage drug repurposing by identifying new targets for approved drugs. However, developing an accurate computational framework that can efficiently incorporate chemical and genomic spaces remains extremely demanding.

Computational decision-support tools for urban design to improve resilience against COVID-19 and other infectious diseases: A systematic review.

The COVID-19 pandemic highlighted the need for decision-support tools to help cities become more resilient to infectious diseases. Through urban design and planning, non-pharmaceutical interventions can be enabled, impelling behaviour change and facilitating the construction of lower risk buildings and public spaces. Computational tools, including computer simulation, statistical models, and artificial intelligence, have been used to support responses to the current pandemic as well as to the spread of previous infectious diseases.

Inefficient investments as a key to narrowing regional economic imbalances.

Policy led decisions aiming at decarbonizing the economy may well exacerbate existing regional economic imbalances. These effects are seldom recognized in spatially aggregated, top-down, and techno-economic decarbonization strategies. Here, we present a spatial economic framework that quantifies the gross value added associated with low carbon hydrogen investments while accounting for region-specific factors, such as the industrial specialization of regions, their relative size, and their economic interdependencies.

Pandemic-response adenoviral vector and RNA vaccine manufacturing.

Rapid global COVID-19 pandemic response by mass vaccination is currently limited by the rate of vaccine manufacturing. This study presents a techno-economic feasibility assessment and comparison of three vaccine production platform technologies deployed during the COVID-19 pandemic: (1) adenovirus-vectored (AVV) vaccines, (2) messenger RNA (mRNA) vaccines, and (3) the newer self-amplifying RNA (saRNA) vaccines. Besides assessing the baseline performance of the production process, impact of key design and operational uncertainties on the productivity and cost performance of these vaccine platforms is quantified using variance-based global sensitivity analysis.

How many more polymorphs of ROY remain undiscovered.

With 12 crystal forms, 5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecabonitrile (a.k.a.

Stability Modelling of mRNA Vaccine Quality Based on Temperature Monitoring throughout the Distribution Chain.

The vaccine distribution chains in several low- and middle-income countries are not adequate to facilitate the rapid delivery of high volumes of thermosensitive COVID-19 mRNA vaccines at the required low and ultra-low temperatures. COVID-19 mRNA vaccines are currently distributed along with temperature monitoring devices to track and identify deviations from predefined conditions throughout the distribution chain. These temperature readings can feed into computational models to quantify mRNA vaccine critical quality attributes (CQAs) and the remaining vaccine shelf life more accurately.

Model-Based Planning and Delivery of Mass Vaccination Campaigns against Infectious Disease: Application to the COVID-19 Pandemic in the UK.

Vaccination plays a key role in reducing morbidity and mortality caused by infectious diseases, including the recent COVID-19 pandemic. However, a comprehensive approach that allows the planning of vaccination campaigns and the estimation of the resources required to deliver and administer COVID-19 vaccines is lacking. This work implements a new framework that supports the planning and delivery of vaccination campaigns.

Delaying carbon dioxide removal in the European Union puts climate targets at risk.

Carbon dioxide removal (CDR) will be essential to meet the climate targets, so enabling its deployment at the right time will be decisive. Here, we investigate the still poorly understood implications of delaying CDR actions, focusing on integrating direct air capture and bioenergy with carbon capture and storage (DACCS and BECCS) into the European Union power mix. Under an indicative target of -50 Gt of net CO by 2100, delayed CDR would cost an extra of 0.

Definitive screening accelerates Taxol biosynthetic pathway optimization and scale up in Saccharomyces cerevisiae cell factories.

Background: Recent technological advancements in synthetic and systems biology have enabled the construction of microbial cell factories expressing diverse heterologous pathways in unprecedentedly short time scales. However, the translation of such laboratory scale breakthroughs to industrial bioprocesses remains a major bottleneck.

Methods And Major Results: In this study, an accelerated bioprocess development approach was employed to optimize the biosynthetic pathway of the blockbuster chemotherapy drug, Taxol.

Machine learning potentials for complex aqueous systems made simple.

Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex systems such as solid-liquid interfaces. Here we present a machine learning framework that enables the efficient development and validation of models for complex aqueous systems. Instead of trying to deliver a globally optimal machine learning potential, we propose to develop models applicable to specific thermodynamic state points in a simple and user-friendly process.

Spatial localisation meets biomolecular networks.

Spatial organisation through localisation/compartmentalisation of species is a ubiquitous but poorly understood feature of cellular biomolecular networks. Current technologies in systems and synthetic biology (spatial proteomics, imaging, synthetic compartmentalisation) necessitate a systematic approach to elucidating the interplay of networks and spatial organisation. We develop a systems framework towards this end and focus on the effect of spatial localisation of network components revealing its multiple facets: (i) As a key distinct regulator of network behaviour, and an enabler of new network capabilities (ii) As a potent new regulator of pattern formation and self-organisation (iii) As an often hidden factor impacting inference of temporal networks from data (iv) As an engineering tool for rewiring networks and network/circuit design.

CO mitigation or removal: The optimal uses of biomass in energy system decarbonization.

Owing to its versatility, biomass can be used for a range of CO mitigation and removal options. The recent adoption of end-of-century temperature targets at the global scale, along with mid-century economy-wide net zero emission targets in Europe, has boosted demand forecasts for this valuable resource. Given the limited nature of sustainable biomass supply, it is important to understand most efficient uses of biomass, both in terms of avoided CO emissions (.

Computer Aided Design of Solvent Blends for Hybrid Cooling and Antisolvent Crystallization of Active Pharmaceutical Ingredients.

Choosing a solvent and an antisolvent for a new crystallization process is challenging due to the sheer number of possible solvent mixtures and the impact of solvent composition and crystallization temperature on process performance. To facilitate this choice, we present a general computer aided mixture/blend design (CAMD) formulation for the design of optimal solvent mixtures for the crystallization of pharmaceutical products. The proposed methodology enables the simultaneous identification of the optimal process temperature, solvent, antisolvent, and composition of solvent mixture.

Synergy of Solid-State NMR, Single-Crystal X-ray Diffraction, and Crystal Structure Prediction Methods: A Case Study of Teriflunomide (TFM).

In this work, for the first time, we present the X-ray diffraction crystal structure and spectral properties of a new, room-temperature polymorph of teriflunomide (TFM), CSD code 1969989. As revealed by DSC, the low-temperature TFM polymorph recently reported by Gunnam et al. undergoes a reversible thermal transition at -40 °C.

Chloroplasts alter their morphology and accumulate at the pathogen interface during infection by Phytophthora infestans.

Upon immune activation, chloroplasts switch off photosynthesis, produce antimicrobial compounds and associate with the nucleus through tubular extensions called stromules. Although it is well established that chloroplasts alter their position in response to light, little is known about the dynamics of chloroplast movement in response to pathogen attack. Here, we report that during infection with the Irish potato famine pathogen Phytophthora infestans, chloroplasts accumulate at the pathogen interface, associating with the specialized membrane that engulfs the pathogen haustorium.

En Route to Zero Emissions for Power and Industry with Amine-Based Post-combustion Capture.

As more countries commit to a net-zero GHG emission target, we need a whole energy and industrial system approach to decarbonization rather than focus on individual emitters. This paper presents a techno-economic analysis of monoethanolamine-based post-combustion capture to explore opportunities over a diverse range of power and industrial applications. The following ranges were investigated: feed gas flow rate between 1-1000 kg ·s, gas CO concentrations of 2-42%, capture rates of 70-99%, and interest rates of 2-20%.

Symmetry breaking meets multisite modification.

Multisite modification is a basic way of conferring functionality to proteins and a key component of post-translational modification networks. Additional interest in multisite modification stems from its capability of acting as complex information processors. In this paper, we connect two seemingly disparate themes: symmetry and multisite modification.

Rapid development and deployment of high-volume vaccines for pandemic response.

Overcoming pandemics, such as the current Covid-19 outbreak, requires the manufacture of several billion doses of vaccines within months. This is an extremely challenging task given the constraints in small-scale manufacturing for clinical trials, clinical testing timelines involving multiple phases and large-scale drug substance and drug product manufacturing. To tackle these challenges, regulatory processes are fast-tracked, and rapid-response manufacturing platform technologies are used.

Quality by design modelling to support rapid RNA vaccine production against emerging infectious diseases.

Rapid-response vaccine production platform technologies, including RNA vaccines, are being developed to combat viral epidemics and pandemics. A key enabler of rapid response is having quality-oriented disease-agnostic manufacturing protocols ready ahead of outbreaks. We are the first to apply the Quality by Design (QbD) framework to enhance rapid-response RNA vaccine manufacturing against known and future viral pathogens.

Improving indoor air quality through an air purifier able to reduce aerosol particulate matter (PM) and volatile organic compounds (VOCs): Experimental results.

The adverse effects of fine particulate matter (PM) and many volatile organic compounds (VOCs) on human health are well known. Fine particles are, in fact, those most capable of penetrating in depth into the respiratory system. People spend most of their time indoors where concentrations of some pollutants are sometimes higher than outdoors.

Correction: Kis, Z. et al. Resources, Production Scales and Time Required for Producing RNA Vaccines for the Global Pandemic Demand. 2021, , 3.

The authors wish to make the following corrections to this paper [...

On the liquid demixing of water + elastin-like polypeptide mixtures: bimodal re-entrant phase behaviour.

Water + elastin-like polypeptides (ELPs) exhibit a transition temperature below which the chains transform from collapsed to expanded states, reminiscent of the cold denaturation of proteins. This conformational change coincides with liquid-liquid phase separation. A statistical-thermodynamics theory is used to model the fluid-phase behavior of ELPs in aqueous solution and to extrapolate the behavior at ambient conditions over a range of pressures.