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Drug design

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Bias-Adaptable CO2-to-CO Conversion via Tuning the Binding of Competing Intermediates

Yelin Hu, Jun Li, Shilong Wang, Han Zhang, An Zhang

CO2 electroreduction powered by renewable electricity represents a promising method to enclose anthropogenic carbon cycle. Current catalysts display high selectivity toward the desired product only over a narrow potential window due primarily to unoptimize ...

AMER CHEMICAL SOC2021

Investigating receptor-mediated antibody transcytosis using blood-brain barrier organoid arrays

Nathalie Brandenberg, Camilla Carla Alma Ceroni

Background The pathways that control protein transport across the blood-brain barrier (BBB) remain poorly characterized. Despite great advances in recapitulating the human BBB in vitro, current models are not suitable for systematic analysis of the molecul ...

BMC2021

Allosteric modulators enhance agonist efficacy by increasing the residence time of a GPCR in the active state

Anne-Marinette Thi Phuong Hanh Cao

Here, the authors use smFRET to assess the structural dynamics of metabotropic glutamate receptor mGlu2 and show that a positive allosteric modulator or the Gi protein stabilize mGlu2 in the glutamate-induced active state, leading to the full activation of ...

NATURE PORTFOLIO2021

Therapeutic approaches against coronaviruses acute respiratory syndrome

Francesco Stellacci, Camilla Servidio

Coronaviruses represent global health threat. In this century, they have already caused two epidemics and one serious pandemic. Although, at present, there are no approved drugs and therapies for the treatment and prevention of human coronaviruses, several ...

JOHN WILEY & SONS LTD2021

Constraint-based metabolic control analysis for rational strain engineering

Vassily Hatzimanikatis, Ljubisa Miskovic, Meriç Ataman, Tuure Eelis Hameri, Sofia Tsouka

The advancements in genome editing techniques over the past years have rekindled interest in rational metabolic engineering strategies. While Metabolic Control Analysis (MCA) is a well-established method for quantifying the effects of metabolic engineering ...

2021

Engineering next generation organoids through guided stem cell self-organisation

Mikhail Nikolaev

One of the long-standing goals in the field of tissue engineering is the fabrication of de novo tissues or even organs to provide better tissue models for basic research and drug discovery, and to alleviate a shortage of donor organs in the future. Resear ...

EPFL2021

Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations

Nicola Marzari, Iurii Timrov, Matteo Cococcioni

The self-consistent evaluation of Hubbard parameters using linear-response theory is crucial for quantitatively predictive calculations based on Hubbard-corrected density-functional theory. Here, we extend a recently introduced approach based on density-fu ...

AMER PHYSICAL SOC2021

Synthesis of Kit-of-parts Structures for Reuse

Corentin Jean Dominique Fivet, Gennaro Senatore, Jan Friedrich Georg Brütting, Alex-Manuel Muresan, Ioannis Mirtsopoulos

This paper shows a computational workflow to design a kit of parts consisting of linear bars and spherical joints that can be employed to assemble, take apart, and rebuild diverse reticular structures, e.g. gridshells and space frames. Being able to reuse ...

2021

The not so identical twins: (dis)similarities between reactive electrophile and oxidant sensing and signaling

Yimon Aye, Kuan-Ting Huang

In this tutorial review, we compare and contrast the chemical mechanisms of electrophile/oxidant sensing, and the molecular mechanisms of signal propagation. We critically analyze biological systems in which these different pathways are believed to be mani ...

ROYAL SOC CHEMISTRY2021

Infrared Metasurface Augmented by Deep Learning for Monitoring Dynamics between All Major Classes of Biomolecules

Hatice Altug, Deepthy Kavungal, Aurélian Michel John-Herpin, Lea Katharina Von Mücke

Insights into the fascinating molecular world of biological processes are crucial for understanding diseases, developing diagnostics, and effective therapeutics. These processes are complex as they involve interactions between four major classes of biomole ...

WILEY-V C H VERLAG GMBH2021