Ursula Röthlisberger

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The fatty acid amide hydrolase (FAAH) regulates the endocannabinoid system cleaving primarily the lipid messenger anandamide. FAAH has been well characterized over the years and, importantly, it represents a promising drug target to treat several diseases, ...

A mixed quantum-classical method aimed at the study of nonadiabatic dynamics in the presence of external electromagnetic fields is developed within the framework of time-dependent density functional theory. To this end, we use a trajectory-based descriptio ...

A-site cation mixing can enhance the photovoltaic performance of a wide-bandgap (WBG) perovskite, but rubidium (Rb) cation mixing generally forms a nonperovskite phase. We report that lattice strain locks Rb ions into the α-phase of the lattice of a triple ...

The doppel (Dpl) and prion (PrP) proteins share a very similar fold (three helices and two short beta-strands), while they differ significantly in sequence (only 25% homologous) and in disease-related beta-rich conformations that occur for PrP only. In a p ...

Recently, a 3.65 angstrom resolution structure of the transporter, NorM from the multidrug and toxic compound extrusion family has been determined in the outward-facing conformation. This antiporter uses electrochemical gradients to drive substrate export ...

Emission characteristics of metal halide perovskites play a key role in the current widespread investigations into their potential uses in optoelectronics and photonics. However, a fundamental understanding of the molecular origin of the unusual blueshift ...

The serine hydrolase, fatty acid amide hydrolase (FAAH), is responsible for the intracellular degradation of anandamide and other bioactive fatty acid ethanolamides involved in the regulation of pain, inflammation, and other pathophysiological processes. T ...

DNA damages induced by oxidative intrastrand cross-links have been the subject of intense research during the past decade. Yet, the currently available experimental protocols used to isolate such lesions only allow to get structural information about linke ...

We present a highly scalable DFT-based QM/MM implementation developed within MiMiC, a recently introduced multiscale modeling framework that uses a loose-coupling strategy in conjunction with a multiple-program multiple-data (MPMD) approach. The computatio ...

Exact exchange is a primordial ingredient in Kohn–Sham Density Functional Theory based Molecular Dynamics (MD) simulations whenever thermodynamic properties, kinetics, barrier heights or excitation energies have to be predicted with high accuracy. However, ...

Amphiphilic sensitizers are central to the function of dye-sensitized solar cells. It is known that the cells performance depends on the molecular arrangement and the density of the dye on the semiconductor surface, but a molecular-level picture of the cel ...

Understanding the fate of an electronically excited molecule constitutes an important task for theoretical chemistry, and practical implications range from the interpretation of atto- and femtosecond spectroscopy to the development of light-driven molecula ...

Hypothetical hydroxide and proton migration along the linear water chain in Aquaporin GlpF from Escherichia coli are studied by ab initio Car-Parrinello mol. dynamics simulations. It is found that the protein stabilizes a bipolar single file of water. The ...

A novel thiocyanate-free cyclometalleted ruthenium sensitizer for solar cells is designed and developed. Upon anchoring to nanocrystalline TiO2 films, it exhibits a remarkable incident monochromatic photon-to-current conversion efficiency of 83%. The solar ...

Cation-pi interactions such as Lys(+)-Trp, are highly abundant structural motifs in proteins. Both, experimental and theoretical studies of small prototypical gas phase systems, H(+)Trp, H(+)Trp center dot(H2O)(n) and H+ Gly-Trp, indicate such an arrangeme ...

The three-component reaction of aryl boronic acids with 1,2,4,5-tetrahydroxybenzene and 1,2-bis(4-pyridyl)ethylene or 4,4-bipyridine leads to the formation of dark-purple boronate ester polymers. Crystallographic analyses show that the polymer strands have ...

Quantum mechanics/molecular mechanics (QM/MM) Car-Parrinello simulations were performed to estimate the coordination numbers of K+ and Na+ ions in the selectivity filter of the KcsA channel, and in water. At the DFT/BLYP level, K+ ions were found to displa ...

The development of thermostable and solvent-tolerant metalloproteins is a long-sought goal for many applica- tions in synthetic biology and biotechnology. In this work, we were able to engineer a highly thermo- and organic solvent- stable metallo variant o ...

Here we present a biophysical, structural, and computational analysis of the directed evolution of the human DNA repair protein O-6-alkylguanine-DNA alkyltransferase (hAGT) into SNAP-tag, a self-labeling protein tag. Evolution of hAGT led not only to incre ...

Ursula Röthlisberger

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Keys to Lipid Selection in Fatty Acid Amide Hydrolase Catalysis: Structural Flexibility, Gating Residues and Multiple Binding Pockets

Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach

Strain-induced rubidium incorporation into wide-bandgap perovskites reduces photovoltage loss

Prion versus Doppel Protein Misfolding: New Insights from Replica-Exchange Molecular Dynamics Simulations

Ion Binding and Internal Hydration in the Multidrug Resistance Secondary Active Transporter NorM Investigated by Molecular Dynamics Simulations

Origin of unusual bandgap shift and dual emission in organic-inorganic lead halide perovskites

Wagging the Tail: Essential Role of Substrate Flexibility in FAAH Catalysis

Insights into Intrastrand Cross-Link Lesions of DNA from QM/MM Molecular Dynamics Simulations

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

In-situ mapping of the molecular arrangement of amphiphilic dye molecules at the TiO2 surface of dye sensitized solar cells

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

Observation of Ionic Lock Formation in Molecular Dynamics Simulations of Wild-Type Beta1 and Beta2 Adrenergic Receptors

Hydroxide and proton migration in aquaporins

New Paradigm in Molecular Engineering of Sensitizers for Solar Cell Applications

Photodynamics of Lys+-Trp Protein Motifs: Hydrogen Bonds Ensure Photostability

Formation of Boronate Ester Polymers with Efficient Intrastrand Charge Transfer Transitions by Three-Component Reactions

Coordination Numbers of K+ and Na+ Ions Inside the Selectivity Filter of the KcsA Potassium Channel: Insights from First Principles Molecular Dynamics

A genetic algorithm based design and experimental characterization of a highly thermostable metalloprotein

Directed evolution of the suicide protein O⁶-alkylguanine-DNA alkyltransferase for increased reactivity results in an alkylated protein with exceptional stability