Publications associées à Relation quantitative structure à activité

Oxidation processes and me

This publication summarizes my journey in the field of chemical oxidation processes for water treatment over the last 30+ years. Initially, the efficiency of the application of chemical oxidants for micropollutant abatement was assessed by the abatement of ...

Pergamon-Elsevier Science Ltd2024

Artificial intelligence for natural product drug discovery

Philippe Schwaller, Florian Huber, Albert Hofstetter, Michael Alexander Skinnider

Developments in computational omics technologies have provided new means to access the hidden diversity of natural products, unearthing new potential for drug discovery. In parallel, artificial intelligence approaches such as machine learning have led to e ...

Nature Portfolio2023

In-Cell Quantification of Drugs by Magic-Angle Spinning Dynamic Nuclear Polarization NMR

David Lyndon Emsley, Pierrick Berruyer, Andrea Bertarello

The determination of intracellular drug concentrations can provide a better understanding of the drug function and efficacy. Ideally, this should be performed nondestructively, with no modification of either the drug or the target, and with the capability ...

AMER CHEMICAL SOC2022

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Rubén Laplaza Solanas, Anne-Clémence Corminboeuf, Puck Elisabeth van Gerwen, Alberto Fabrizio, Sergio Vela Llausi, Simone Gallarati

The automated construction of datasets has become increasingly relevant in computational chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down strategies for the curation of organometallic complexes libraries, the fi ...

ROYAL SOC CHEMISTRY2022

Electronic transport in graphene nanoribbon junctions

Kristians Cernevics

Graphene nanoribbons (GNRs) - one-dimensional strips of graphene - share many of the exciting properties of graphene, such as ballistic transport over micron dimensions, strength and flexibility, but more importantly, they exhibit a tunable band gap that d ...

EPFL2022

Inkjet-printed polymer composites for the detection of volatile organic compounds

Mohammadmahdi Kiaee

Sensors capable of detecting and classifying volatile organic compounds (VOC) have been gaining more attention by the advent of internet-of-things (IoT) enabled devices and integration of various sensing elements into hand-held and portable devices. The re ...

EPFL2021

Nonempirical hybrid functionals for advanced electronic-structure calculations

Thomas Bischoff

Electronic-structure calculations based on hybrid functionals have emerged as a standard technique used in physics, chemistry, and material science. Despite this success, hybrid functionals have the drawback of containing undetermined parameters. To overc ...

EPFL2021

Band gaps of liquid water and hexagonal ice through advanced electronic-structure calculations

Alfredo Pasquarello, Igor Reshetnyak, Thomas Bischoff

The fundamental band gaps of liquid water and hexagonal ice are calculated through advanced electronicstructure methods. We compare specifically the performance of state-of-the-art GW calculations with nonempirical hybrid functionals. For the latter, we fi ...

AMER PHYSICAL SOC2021

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

High-content, targeted RNA-seq screening in organoids for drug discovery in colorectal cancer

Maxim Norkin, Jörg Hülsken, Paloma Ordonez Moran

Organoids allow the recapitulation of intestinal homeostasis and cancerogenesis in vitro; however, RNA sequencing (RNA-seq)-based methods for drug screens are missing. We develop targeted organoid sequencing (TORNADO-seq), a high-throughput, high-content d ...

2021