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Ursula Röthlisberger

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Publications associées (291)

Does Proton Conduction in the Voltage-Gated Proton Channel hH(V)1 Involve Grotthus Hopping via Acidic Residues?

Ursula Röthlisberger, Siri Camee van Keulen, Lucie Monique Françoise Delemotte

Cell Press2017

Photoemission and photoionization time delays and rates

Majed Chergui, Ursula Röthlisberger, Christopher Alexander Arrell, Elisa Liberatore

2017

Allosteric cross-talk in chromatin can mediate drug-drug synergy

Paul Joseph Dyson, Ursula Röthlisberger, Giulia Palermo, Tina Riedel

Exploitation of drug-drug synergism and allostery could yield superior therapies by capitalizing on the immensely diverse, but highly specific, potential associated with the biological macromolecular landscape. Here we describe a drug-drug synergy mediated ...

Nature Research2017

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

Charge migration and charge transfer in molecular systems

Jacques-Edouard Moser, Majed Chergui, Joël Teuscher, Ursula Röthlisberger, Christopher Alexander Arrell, Andrea Cannizzo, Pablo Lopez Tarifa, Natalie Renuka Banerji, Elisa Liberatore

The transfer of charge at the molecular level plays a fundamental role in many areas of chemistry, physics, biology and materials science. Today, more than 60 years after the seminal work of R. A. Marcus, charge transfer is still a very active field of res ...

2017

Computational Characterization of the Dependence of Halide Perovskite Effective Masses on Chemical Composition and Structure

Michael Graetzel, Ursula Röthlisberger, Amir Hesam Salavati, Negar Ashari Astani, Giulia Palermo, Simone Meloni

Effective masses are calculated for a large variety of perovskites of the form ABX(3) differing in chemical composition (A= Na, Li, Cs; B = Pb, Sn; X= Cl, Br, I) and crystal structure. In addition, the effects of some defects and dopants are assessed. We s ...

2017

Can Biomimetic Zinc Compounds Assist a (3 + 2) Cycloaddition Reaction? A Theoretical Perspective

Ursula Röthlisberger, Esra Bozkurt

Compounds bearing tetrazole rings are valuable facets in numerous branches of chemistry including metabolic imaging and the production of drugs and high-energy materials. Synthesis of tetrazoles with the help of organocatalysts has intensively been explore ...

2017

Implications of short time scale dynamics on long time processes

Majed Chergui, Jean-Pierre Wolf, Ursula Röthlisberger, Luigi Bonacina, Cédric Schmidt, Siri Camee van Keulen, Swarnendu Bhattacharyya

2017

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

Ursula Röthlisberger, Jiri Vanicek, Sergey Antipov, Swarnendu Bhattacharyya

Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of quant ...

2017

Predictive Determination of Band Gaps of Inorganic Halide Perovskites

Alfredo Pasquarello, Ursula Röthlisberger, Julia Anna Wiktor

We carry out first-principles calculations of band gaps of cubic inorganic perovskites belonging to the class CsBX3, with B = Pb, Sn and X = Cl, Br, I. We use the quasi particle self-consistent GW method with efficient vertex corrections to calculate the e ...

2017

Exploring the inhibition mechanism of adenylyl cyclase type 5 by n-terminal myristoylated Gαi1

Ursula Röthlisberger, Siri Camee van Keulen

Adenylyl cyclase (AC) is an important messenger involved in G-protein-coupled-receptor signal transduction pathways, which is a well-known target for drug development. AC is regulated by activated stimulatory (Gαs) and inhibitory (Gαi) G proteins in the cy ...

Public Library of Science2017

How Rhodopsin Tunes the Equilibrium between Protonated and Deprotonated Forms of the Retinal Chromophore

Ursula Röthlisberger, Alicia Solano, Siri Camee van Keulen

Rhodopsin is a photoactive G-protein-coupled receptor (GPCR) that converts dim light into a signal for the brain, leading to eyesight. Full activation of this GPCR is achieved after passing through several steps of the protein's photoactivation pathway. Ke ...

2017

Entropic stabilization of mixed A-cation ABX3 metal halide perovskites for high performance perovskite solar cells

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Negar Ashari Astani, Chenyi Yi, Simone Meloni, Jingshan Luo, Ariadni Boziki

ABX(3)-type organic lead halide perovskites currently attract broad attention as light harvesters for solar cells due to their high power conversion efficiency (PCE). Mixtures of formamidinium (FA) with methylammonium (MA) as A-cations show currently the b ...

2016

Ultrafast Relaxation Dynamics of the Ethylene Cation C

Ursula Röthlisberger, Lamia Kasmi, Pablo Lopez Tarifa, Elisa Liberatore

We present a combined experimental and computational study of the relaxation dynamics of the ethylene cation. In the experiment, we apply an extreme-ultraviolet-pump/infrared-probe scheme that permits us to resolve time scales on the order of 10 fs. The ph ...

2016

Does Proton Conduction in the Voltage-Gated H+ Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues?

Ursula Röthlisberger, Siri Camee van Keulen, Lucie Monique Françoise Delemotte

Hv1s are ubiquitous highly selective voltage-gated proton channels involved in male fertility, immunology, and the invasiveness of certain forms of breast cancer. The mechanism of proton extrusion in Hv1 is not yet understood, while it constitutes the firs ...

2016

Who Activates the Nucleophile in Ribozyme Catalysis? An Answer from the Splicing Mechanism of Group II Introns

Ursula Röthlisberger, Giulia Palermo, Lorenzo Casalino

Group II introns are Mg2+-dependent ribozymes that are considered to be the evolutionary ancestors of the eukaryotic spliceosome, thus representing an ideal model system to understand the mechanism of conversion of premature messenger RNA (mRNA) into matur ...

2016

Valence and conduction band tuning in halide perovskites for solar cell applications

Ursula Röthlisberger, Negar Ashari Astani, Giulia Palermo, Simone Meloni

We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX(3) upon variations of the monovalent and bivalent cations ...

Royal Society of Chemistry2016

Molecular Mechanism of Chromatin Targeting by a Potent Anticancer Agent Acting at the Nucleosome Core Particle

Paul Joseph Dyson, Ursula Röthlisberger, Giulia Palermo

Cell Press2016

Fighting Cancer with Transition Metal Complexes: From Naked DNA to Protein and Chromatin Targeting Strategies

Paul Joseph Dyson, Ursula Röthlisberger, Thibaud Edouard Alistair von Erlach, Giulia Palermo, Tina Riedel

Many transition metal complexes have unique physicochemical properties that can be efficiently exploited in medicinal chemistry for cancer treatment. Traditionally, double-stranded DNA has been assumed to be the main binding target; however, recent studies ...

2016

Extended Intermolecular Interactions Governing Photocurrent-Voltage Relations in Ternary Organic Solar Cells

Ursula Röthlisberger, Beatrice Beyer, Negar Ashari Astani, Simone Meloni, Wolfgang Richard Tress, Feng Gao

Efficient organic solar cells are based on (electron) donor-acceptor heterojunctions. An optically generated excited molecular state (exciton) is dissociated at this junction, forming a charge-transfer (CT) state in an intermediate step before the electron ...

2016

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