Publication

Anisotropic Local Motions and Location of Amide Protons in Proteins

Publications associées (31)

Structural and analytical identifications of biomolecules by cold ion spectroscopy of non-covalent complexes

Non-covalent interactions are ubiquitous in nature. The diversity and functionality of these interactions are employed by nature as a universal tool for building the molecular mechanism of life. Although weak, these interactions play a key role in both for ...

EPFL2021

Optimal radial basis for density-based atomic representations

Félix Benedito Clément Musil, Michele Ceriotti, Alexander Jan Goscinski, Jigyasa Nigam, Sergey Pozdnyakov

The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular representations ...

2021

Dipolar-stabilized first and second-order antiskyrmions in ferrimagnetic multilayers

Dirk Grundler, Ping Che

Skyrmions and antiskyrmions are topologically protected spin structures with opposite vorticities. Particularly in coexisting phases, these two types of magnetic quasi-particles may show fascinating physics and potential for spintronic devices. While skyrm ...

Nature Research2021

Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface

Théo Pierre Jaffrelot Inizan, Frédéric Célerse

Following our previous work (Chem. Sci. 2021, 12, 4889-4907), we study the structural dynamics of the SARS-CoV-2 Main Protease dimerization interface (apo dimer) by means of microsecond adaptive sampling molecular dynamics simulations (50 mu s) using the A ...

AMER CHEMICAL SOC2021

node2coords: Graph Representation Learning with Wasserstein Barycenters

Pascal Frossard, Ntorina Thanou, Effrosyni Simou

In order to perform network analysis tasks, representations that capture the most relevant information in the graph structure are needed. However, existing methods learn representations that cannot be interpreted in a straightforward way and that are relat ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2021

On the exploration of novel methodological approaches for immunogen design: case studies in influenza and hepatitis C

Andreas Scheck

Proteins are fundamental components in biological systems and crucial for a variety of biological functions. Over the last decades, significant progress in structural biology has facilitated the study of proteins and their interactions with molecular partn ...

EPFL2021

Protein Structural Information and Evolutionary Landscape by In Vitro Evolution

Paolo De Los Rios

Protein structure is tightly intertwined with function according to the laws of evolution. Understanding how structure determines function has been the aim of structural biology for decades. Here, we have wondered instead whether it is possible to exploit ...

OXFORD UNIV PRESS2020

Palladium Catalysed Intramolecular Carbo-oxygenation of Propargylic Amines to Access 1,2-Amino Alcohols and alpha-Amino Ketones via in situ Tether Formation

Phillip Gulliver Dominic Greenwood

a-Amino ketones and 1,2-amino alcohols are important structural motifs in organic chemistry, that can be observed in natural products, pharmaceutically and bioactive compounds. For these reasons, they constitute privileged targets for the development of ne ...

EPFL2020

Geometric landscapes for material discovery within energy–structure–function maps

Seyedmohamad Moosavi, Berend Smit, Henglu Xu

Porous molecular crystals are an emerging class of porous materials formed by crystallisation of molecules with weak intermolecular interactions, which distinguishes them from extended nanoporous materials like metal–organic frameworks (MOFs). To aid disco ...

2020

The Polyglutamine Expansion at the N-Terminal of Huntingtin Protein Modulates the Dynamic Configuration and Phosphorylation of the C-Terminal HEAT Domain

Ruedi Aebersold, Matteo Dal Peraro, Giorgio Elikem Tamo, Maria Josefina Marcaida Lopez

The polyQ expansion in huntingtin protein (HTT) is the prime cause of Huntington's disease (HD). The recent cryoelectron microscopy (cryo-EM) structure of HTT-HAP40 complex provided the structural information on its HEAT-repeat domains. Here, we present an ...

CELL PRESS2020

Characterizing crystalline defects in single nanoparticles from angular correlations of single-shot diffracted X-rays

Giorgio Rossi, Christoph Bostedt, Alessandro Colombo

Characterizing and controlling the uniformity of nanoparticles is crucial for their application in science and technology because crystalline defects in the nanoparticles strongly affect their unique properties. Recently, ultra-short and ultra-bright X-ray ...

INT UNION CRYSTALLOGRAPHY2020