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

Macrocycle synthesis strategy based on step-wise “adding and reacting” three components enables screening of large combinatorial libraries

Christian Heinis, Gerardo Turcatti, Julien Bortoli Chapalay, Alessandro Angelini, Alessandro Zorzi, Jonathan Patrice Vesin, Ganesh Kumar Mothukuri, Sangram Shivdas Kale, Kaycie Marie Butler, Carl Leonard Stenbratt

Macrocycles provide an attractive modality for drug development, but generating ligands for new targets is hampered by the limited availability of large macrocycle libraries. We have established a solution-phase macrocycle synthesis strategy in which three ...

2020

Band alignment at the CaF2/Si(111) interface through advanced electronic structure calculations

Alfredo Pasquarello, Igor Reshetnyak, Thomas Bischoff

We determine the band alignment at the CaF2/Si(111) interface through various advanced electronic structure methods. This interface is experimentally well studied and serves as an ideal test case to examine the accuracy of theoretical schemes. We use both ...

2020

Progress and pitfalls of using isobaric mass tags for proteome profiling

Loïc Dayon

Introduction: Quantitative proteomics using mass spectrometry is performed via label-free or label-based approaches. Labeling strategies rely on the incorporation of stable heavy isotopes by metabolic, enzymatic, or chemical routes. Isobaric labeling uses ...

TAYLOR & FRANCIS LTD2020

Synthesis of New Indole and Adamantane Amido Derivatives with Pharmacological Interest

Stewart Cole, Anthony Vocat

The synthesis and preliminary pharmacological evaluation of new indole and adamantane amido derivatives is described. The design was based on the pharmacophoric properties of 4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl), 6-[4-(trifluoro methoxy)phenyl ...

WILEY-V C H VERLAG GMBH2019

Extrapolating the Fragment-Based Approach to Inorganic Drug Discovery

Paul Joseph Dyson, Lucinda Kate Batchelor

The fragment-based approach is a well-established strategy for organic drug discovery. Recent studies have shown that this approach also has considerable potential in medicinal inorganic chemistry, and yet the approach has not been formally described. Here ...

ELSEVIER2019

Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms

Urs von Gunten, Minju Lee, Peter Rudolf Tentscher

The abatement of organic micropollutants during oxidation processes has become an emerging issue for various urban water systems such as drinking water, wastewater, and water reuse. Reaction kinetics and mechanisms play an important role in terms of effici ...

AMER CHEMICAL SOC2019

110th Anniversary: From Solubility Parameters to Predictive Equation-of-State Modeling

Vassily Hatzimanikatis

A simple predictive molecular thermodynamic model for bulk phases and interfaces is presented. The model combines features of the quantitative structure-property relationships (QSPR) approach, the equation-of-state approach, and quantum-chemical calculatio ...

AMER CHEMICAL SOC2019

Rational design of ionic compounds for electrocatalytic reduction of carbon dioxide

Dmitry Vasilyev

Electrochemical reduction of carbon dioxide is one of the plausible approaches towards renewable energy carriers. When coupled with electricity, which can be provided by sustainable technologies, it becomes a method of high importance with potential value ...

EPFL2019

Effect of surface modification of colloidal silica nanoparticles on the rigid amorphous fraction and mechanical properties of amorphous polyurethane-urea-silica nanocomposites

John Christopher Plummer, Nicolas Candau, Oguzhan Oguz, Stéphane Henri Florian Bernhard

Colloidal silica nanoparticles (NPs) modified with eight different silane coupling agents were incorporated into an amorphous poly(tetramethylene oxide)-based polyurethane-urea copolymer matrix at a concentration of 10 wt % (4.4 vol %) in order to investig ...

2019

Bimodal atomic force microscopy for the characterization of thiolated self-assembled monolayers

Francesco Stellacci, Quy Ong Khac, Nikolaos Nianias, Evangelia-Nefeli Athanasopoulou

Surface coatings are becoming an integral part of materials. In recent years, molecular coatings have found larger acceptance and uses. Among them, self-assembled monolayers (SAMs) are attractive due to their inherent versatility, manufacturability, and sc ...

ROYAL SOC CHEMISTRY2018