Publication

Mapping and classifying molecules from a high-throughput structural database

Publications associées (30)

A minimalistic cyclic ice-binding peptide from phage display

Harm-Anton Klok, Matthew Gibson, Luciano Andres Abriata, Xudong Kong, Corey Alfred Stevens

Developing molecules that emulate the properties of naturally occurring ice-binding proteins (IBPs) is a daunting challenge. Rather than relying on the (limited) existing structure–property relationships that have been established for IBPs, here we report ...

Nature Research2021

Nature-inspired Circular-economy Recycling (NaCRe) for Proteins

Simone Giaveri

Since a few decades our planet has been loaded with billion tons of synthetic polymer-based materials, commonly named plastics. The large scale of plastic production, associated with its limited recyclability, are the driving force for the accumulation of ...

EPFL2021

Early detection and surveillance of SARS-CoV-2 genomic variants in wastewater using COJAC

Tamar Kohn, Timothy R. Julian, Carola Bänziger, Xavier Fernandez Cassi, Federica Cariti, Alex Tunas Corzon

The continuing emergence of SARS-CoV-2 variants of concern and variants of interest emphasizes the need for early detection and epidemiological surveillance of novel variants. We used genomic sequencing of 122 wastewater samples from three locations in Swi ...

2022

Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties

Nicola Marzari

Predictive modeling of two-dimensional (2D) materials is at the crossroad of two current rapidly growing interests: 2D materials per se, massively sought after and explored in experimental laboratories, and materials theoretical-computational models in gen ...

2021

Late post‐natal neurometabolic development in healthy male rats using 1 H and 31 P Magnetic Resonance Spectroscopy

Rolf Gruetter, Cristina Ramona Cudalbu, Guillaume Donati, Veronika Rackayová, Dunja Simicic

Brain metabolism evolves rapidly during early post‐natal development in the rat. While changes in amino acids, energy metabolites, antioxidants or metabolites involved in phospholipid metabolism have been reported in the early stages, neurometabolic change ...

2021

Electronic-structure methods for materials design

Nicola Marzari, Andrea Ferretti

Simulations can be used to accelerate the characterization and discovery of materials. Here we Review how electronic-structure methods such as density functional theory work, what properties they can be used to predict and how they can be used to design ma ...

NATURE RESEARCH2021

Structure-Property Relationships in Complex Materials by Combining Supervised and Unsupervised Machine Learning

Benjamin Aaron Helfrecht

The work presented in this thesis combines supervised and unsupervised machine learning to examine structure-property relationships in databases of materials. While either supervised learning or unsupervised learning alone can be a powerful tool for assess ...

EPFL2021

Heat stress destabilizes symbiotic nutrient cycling in corals

Anders Meibom, Nils Rädecker, Claudia Isabella Pogoreutz

Recurrent mass bleaching events are pushing coral reefs worldwide to the brink of ecological collapse. While the symptoms and consequences of this breakdown of the coral–algal symbiosis have been extensively characterized, our understanding of the underlyi ...

2021

Circadian dynamics of RNA localisation in the mammalian liver

Clémence Yumie Syloun Hurni

Gene expression in eukaryotes is a complex multi-step process. It starts in the nucleus with transcription, the synthesis of a mRNA copy from a DNA template. While in the nucleus, the RNA transcript is subject to multiple co- and post-transcriptional modif ...

EPFL2021

A data-driven perspective on the colours of metal-organic frameworks

Luc Patiny, Seyedmohamad Moosavi, Berend Smit, Mehrdad Asgari, Christopher Patrick Ireland, Kevin Maik Jablonka

Colour is at the core of chemistry and has been fascinating humans since ancient times. It is also a key descriptor of optoelectronic properties of materials and is often used to assess the success of a synthesis. However, predicting the colour of a materi ...

2021