Publications associées à High Relaxivity Confined to a Small Molecular Space: A Metallostar-Based, Potential MRI Contrast Agent

Efficient and insightful descriptors for representing molecular and material space

Data-driven approaches have been applied to reduce the cost of accurate computational studies on materials, by using only a small number of expensive reference electronic structure calculations for a representative subset of the materials space, and using ...

EPFL2024

Orbital-Resolved DFT plus U for Molecules and Solids

Nicola Marzari, Iurii Timrov, Eric Macke

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly improved, particula ...

Amer Chemical Soc2024

2023 Roadmap on molecular modelling of electrochemical energy materials

Alfredo Pasquarello, Chunmin Zhang, Assil Bouzid

New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as em ...

Iop Publishing Ltd2023

Computer-implemented design of peptide:receptor signaling complexes for enhanced chemotaxis

Patrick Daniel Barth, Robert Everett Jefferson

The present invention relates to a computer-implemented method for engineering the interaction between a protein and a cognate peptide that are capable of forming a molecular complex, wherein the method comprises (a) preparing in silico a library of test p ...

2023

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

Nadir Jori

One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...

EPFL2023

A Route to Stabilize Uranium(II) and Uranium(I) Synthons in Multimetallic Complexes

Rosario Scopelliti, Marinella Mazzanti, Ivica Zivkovic, Dieuwertje Katelijn Modder

Herein, we report the redox reactivity of a multimetallic uranium complex supported by triphenylsiloxide (−OSiPh3) ligands, where we show that low valent synthons can be stabilized via an unprecedented mechanism involving intramolecular ligand migration. T ...

Wiley-VCH Verlag GmbH2023

Visualization, Interactive Handling and Simulation of Molecules in Commodity Augmented Reality in Web Browsers Using moleculARweb's Virtual Modeling Kits

Matteo Dal Peraro, Luciano Andres Abriata, Lucien Fabrice Krapp, Fabio Jose Cortes Rodriguez

moleculARweb (https://molecularweb.epfl.ch) began as a website for education and outreach in chemistry and structural biology through augmented reality (AR) content that runs in the web browsers of regular devices like smartphones, tablets, and computers. ...

SWISS CHEMICAL SOC2022

Stabilizing Unusual Oxidation States of Lanthanides in Molecular Complexes: Synthesis, Properties, and Reactivity

Aurélien René Willauer

The chemistry of divalent lanthanides has generated increasing interest in the past years due to their redox properties and unique reaction pathways. Notably, molecular complexes of low-valent lanthanides have been shown to be suitable one-electron reducta ...

EPFL2022

Trametinib Induces the Stabilization of a Dual GNAQ p.Gly48Leu-and FGFR4 p.Cys172Gly-Mutated Uveal Melanoma. The Role of Molecular Modelling in Personalized Oncology

Olivier Michielin, Alexandre Wicky, Krisztian Homicsko

We report a case of an uveal melanoma patient with GNAQ p.Gly48Leu who responded to MEK inhibition. At the time of the molecular analysis, the pathogenicity of the mutation was unknown. A tridimensional structural analysis showed that G alpha(q) can adopt ...

2020

Building blocks for commodity augmented reality-based molecular visualization and modeling in web browsers

Luciano Andres Abriata

For years, immersive interfaces using virtual and augmented reality (AR) for molecular visualization and modeling have promised a revolution in the way how we teach, learn, communicate and work in chemistry, structural biology and related areas. However, m ...

2020

The role of xanthophylls in the supramolecular organization of the photosynthetic complex LHCII in lipid membranes studied by high-resolution imaging and nanospectroscopy

Giovanni Dietler, Serguei Sekatski, Jiangtao Zhou

The xanthophyll cycle is a regulatory mechanism operating in the photosynthetic apparatus of plants. It consists of the conversion of the xanthophyll pigment violaxanthin to zeaxanthin, and vice versa, in response to light intensity. According to the curre ...

ELSEVIER2020

Water Activity from Equilibrium Molecular Dynamics Simulations and Kirkwood-Buff Theory

Satoshi Takahama, Mária Lbadaoui-Darvas

Water activity and related thermodynamic properties are calculated for several aqueous solutions using equilibrium molecular dynamics in conjunction with the recent extension of the Kirkwood-Buff (KB) theory for closed systems. The general applicability of ...

AMER CHEMICAL SOC2019

Probing the interaction of nanoparticles with small molecules in real time via quartz crystal microbalance monitoring

Nikolaos Nianias, Stefan Guldin, Ye Yang, Runzhang Qi

Despite extensive advances in the field of molecular recognition, the real-time monitoring of small molecule binding to nanoparticles (NP) remains a challenge. To this end, we report on a versatile approach, based on quartz crystal microbalance with dissip ...

2019

Modeling robot geometries like molecules, application to fast multi-contact posture planning for humanoids

Auke Ijspeert, Salman Faraji

Traditional joint-space models used to describe equations of motion for humanoid robots offer nice properties linked directly to the way these robots are built. However, from a computational point of view and convergence properties, these models are not th ...

Ieee-Inst Electrical Electronics Engineers Inc2018

Studying membrane-protein interplay by modeling realistic conditions

Martina Audagnotto

Realistic models of cellular environments have long captured the imagination of biologists and physical scientists. More than 20 years ago, Goodshellâ s inspiring rendering of cellular environments provided the foundation for the idea of capturing the ful ...

EPFL2017

Genetic Optimization of Training Sets for Improved Machine Learning Models of Molecular Properties

Ursula Röthlisberger, Anatole von Lilienfeld, Nicholas John Browning

The training of molecular models of quantum mechanical properties based on statistical machine learning requires large data sets which exemplify the map from chemical structure to molecular property. Intelligent a priori selection of training examples is o ...

2017

Using PyMOL as a platform for computational drug design

Shuguang Yuan, Zhenquan Hu

PyMOL, a cross-platform molecular graphics tool, has been widely used for three-dimensional (3D) visualization of proteins, nucleic acids, small molecules, electron densities, surfaces, and trajectories. It is also capable of editing molecules, ray tracing ...

Wiley2017

Geometric Integrators for Nonadiabatic Molecular Quantum Dynamics Induced by the Interaction with the Electromagnetic Field

Aurélien Kevin Fabrice Patoz

Understanding the elementary steps involved in a chemical reaction forms the cornerstone of physical chemistry research. One way to deepen this understanding is by studying chemical and physical processes using linear and nonlinear spectroscopic techniques ...

EPFL2017

A systematic approach for thermal stability predictions of chemicals and their risk assessment: Pattern recognition and compounds classification based on thermal decomposition curves

Thierry Meyer, Nadia Baati, Laetitia Mage, Annik Nanchen

In the context of process and product design, predictive models are increasingly employed. Decomposition properties of chemicals may be experimentally determined through calorimetric measurements, and a few molecular structure-based models- which correlate ...

Institution of Chemical Engineers2017

Self-Assembled Nanomicelles as MRI Blood-Pool Contrast Agent

Lothar Helm, Anne-Sophie Chauvin, Vassily Vorobiev

Gadolinium‐loaded nanomicelles show promise as future magnetic resonance imaging (MRI) contrast agents (CAs). Their increased size and high gadolinium (Gd) loading gives them an edge in proton relaxivity over smaller molecular Gd‐complexes. Their size and ...

2017