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Publications associées (31)

Emergence of self-affine surfaces during adhesive wear

Jean-François Molinari, Enrico Milanese, Ramin Aghababaei, Tobias Brink

Friction and wear depend critically on surface roughness and its evolution with time. An accurate control of roughness is essential to the performance and durability of virtually all engineering applications. At geological scales, roughness along tectonic ...

Nature Research2019

Programmable Fluidic Networks Design for Robotic Origami Sequential Self-Folding

Jamie Paik, Mustafa Mete, Zhenishbek Zhakypov, Julien Fiorentino

Self-folding enables compact, deployable and reconfigurable structures for close and far remote applications. As the degree-of-freedom in achieving folded shapes is dictated by the number of actuators, distributed on a quasi-2-D lattice, their design remai ...

2019

A time-reversible integrator for the time-dependent Schrödinger equation on an adaptive grid

Jiri Vanicek, Seonghoon Choi

One of the most accurate methods for solving the time-dependent Schrödinger equation uses a combination of the dynamic Fourier method with the split-operator algorithm on a tensor-product grid. To reduce the number of required grid points, we let the grid ...

2019

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

Ursula Röthlisberger, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh, Jógvan Magnus Olsen, Paolo Carloni

We present a highly scalable DFT-based QM/MM implementation developed within MiMiC, a recently introduced multiscale modeling framework that uses a loose-coupling strategy in conjunction with a multiple-program multiple-data (MPMD) approach. The computatio ...

2019

rstoolbox - a Python library for large-scale analysis of computational protein design data and structural bioinformatics

Bruno Emanuel Ferreira De Sousa Correia, Andreas Scheck, Jaume Bonet Martinez, Fabian Sesterhenn, Zander Harteveld

BackgroundLarge-scale datasets of protein structures and sequences are becoming ubiquitous in many domains of biological research. Experimental approaches and computational modelling methods are generating biological data at an unprecedented rate. The deta ...

2019

Expanding beyond the natural protein repertoire to engineer targeted vaccines and diagnostics

Fabian Sesterhenn

Proteins have evolved over millions of years to carry out the vast majority of biological functions that are fundamental to life. Their three-dimensional structures and functions have been in the focus of biomedical research for many decades, and substanti ...

EPFL2019

Aerolysin, a Powerful Protein Sensor for Fundamental Studies and Development of Upcoming Applications

Françoise Gisou van der Goot Grunberg

The nanopore electrical approach is a breakthrough in single molecular level detection of particles as small as ions, and complex as biomolecules. This technique can be used for molecule analysis and characterization as well as for the understanding of con ...

AMER CHEMICAL SOC2019

Incarceration of Iodine in a Pyrene-Based Metal-Organic Framework

Andreas Züttel, Kyriakos Stylianou, Ngoc Tú Nguyên, Andrzej Gladysiak, Mariana Spodaryk

A pyrene-based metal-organic framework (MOF) SION-8 captured iodine (I-2) vapor with a capacity of 460 and 250 mg g(MOF)(-1) at room temperature and 75 degrees C, respectively. Single-crystal X-ray diffraction analysis and van-der-Waals-corrected density f ...

2019

A comparative study of earthquake source models in high- order accurate tsunami simulations

Jan Sickmann Hesthaven, Boris Bonev

The discontinuous Galerkin method is used to solve the non-linear spherical shallow water equations with Coriolis force. The numerical method is well-balanced and takes wetting/drying into account. The two fold goal of this work is a comparative study of d ...

2019

Toward a unified scoring function for native state discrimination and drug-binding pocket recognition

Stefano Zamuner

Protein folding and receptor–ligand recognition are fundamental processes for any living organism. Although folding and ligand recognition are based on the same chemistry, the existing empirical scoring functions target just one problem: predicting the cor ...

2018

CnoX Is a Chaperedoxin: A Holdase that Protects Its Substrates from Irreversible Oxidation

Camille Véronique Bernadette Goemans

Bleach (HOCl) is a powerful oxidant that kills bacteria in part by causing protein aggregation. It inactivates ATP-dependent chaperones, rendering cellular proteins mostly dependent on holdases. Here we identified Escherichia coli CnoX (YbbN) as a folding ...

2018

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