Publications related to Engineering Complex Systems for Health, Security and the Environment

Live-cell imaging powered by computation

The proliferation of microscopy methods for live-cell imaging offers many new possibilities for users but can also be challenging to navigate. The prevailing challenge in live-cell fluorescence microscopy is capturing intra-cellular dynamics while preservi ...

Berlin2024

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Human perceptual development evolves in a stereotyped fashion, with initially limited perceptual capabilities maturing over the months or years following the commencement of sensory experience into robust proficiencies. This review focuses on the functiona ...

San Diego2024

Fast in vivo assay of creatine kinase activity in the human brain by P-31 magnetic resonance fingerprinting

Lijing Xin, Daniel Wenz, Mark Stephan Widmaier, Songi Lim

A new and efficient magnetisation transfer P-31 magnetic resonance fingerprinting (MT-P-31-MRF) approach is introduced to measure the creatine kinase metabolic rate kCK

{k}_{\mathrm{CK}}

between phosphocreatine (PCr) and adenosine triphosphate (ATP) i ...

WILEY2023

Computational tools and resources for designing new pathways to small molecules

Vassily Hatzimanikatis, Anastasia Sveshnikova

The metabolic engineering community relies on computational methods for pathway design to produce important small molecules in microbial hosts. Metabolic network databases are continuously curated and updated with known and novel reactions that expand the ...

CURRENT BIOLOGY LTD2022

Computational design of novel protein–protein interactions – An overview on methodological approaches and applications

Bruno Emanuel Ferreira De Sousa Correia, Anthony Marchand, Alexandra Krina Van Hall-Beauvais

Protein–protein interactions (PPIs) govern numerous cellular functions in terms of signaling, transport, defense and many others. Designing novel PPIs poses a fundamental challenge to our understanding of molecular interactions. The capability to robustly ...

2022

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Currently, the fundamental tenets of systems engineering are supported by a model-based approach to minimize risks and avoid design changes in late development stages. The models are used to formalize, analyze, design, optimize, and verify system developme ...

MDPI2022

Tuning the π‐Accepting Properties of Mesoionic Carbenes: A Combined Computational and Experimental Study

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Andrzej Sienkiewicz, Zhaowen Dong

Mesoionic imidazolylidenes are recognized as excellent electron-donating ligands in organometallic and main group chemistry. However, these carbene ligands typically show poor π-accepting properties. We have performed a computational analysis of 71 mesoion ...

2021

Atomistic modeling of the solid-liquid interface of metals and alloys

Edoardo Baldi

Solidification is a phase transformation of utmost importance in material science, for it largely controls materials' microstructure on which a wide range of mechanical properties depends. Almost every human artifact undergoes a transformation that leads t ...

EPFL2020

Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials

Aris Marcolongo, Matthieu Gilles Mottet

Superior stability and safety are key promises attributed to all-solid-state batteries (ASSBs) containing solid-state electrolyte (SSE) compared to their conventional counterparts utilizing liquid electrolyte. To unleash the full potential of ASSBs, SSE ma ...

ROYAL SOC CHEMISTRY2020

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Being able to replicate real experiments with computational simulations is a unique opportunity to refine and validate models with experimental data and redesign the experiments based on simulations. However, since it is technically demanding to model all ...

FRONTIERS MEDIA SA2020

Engineering Complex Systems for Health, Security and the Environment

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Live-cell imaging powered by computation

Fast in vivo assay of creatine kinase activity in the human brain by P-31 magnetic resonance fingerprinting

Computational tools and resources for designing new pathways to small molecules

Computational design of novel protein–protein interactions – An overview on methodological approaches and applications

Tuning the π‐Accepting Properties of Mesoionic Carbenes: A Combined Computational and Experimental Study

Atomistic modeling of the solid-liquid interface of metals and alloys

Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials

Computational tools and resources for designing new pathways to small molecules

Live-cell imaging powered by computation

Atomistic modeling of the solid-liquid interface of metals and alloys

Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials

Fast in vivo assay of creatine kinase activity in the human brain by P-31 magnetic resonance fingerprinting

Computational design of novel protein–protein interactions – An overview on methodological approaches and applications

Tuning the π‐Accepting Properties of Mesoionic Carbenes: A Combined Computational and Experimental Study