Sulfide-binding hemoglobins: effects of mutations on active-site flexibility

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Publications associées (31)

Hydrogen-Bonded Small Molecules and Polymers in Organic Electronics

Bilal Özen

Organic semiconductors are important components for applications in different fields of technology, as their advantages include the possibility of low-temperature processing as well as low-cost, large-area manufacturing based on solution-based processes, c ...

EPFL2020

Molecular Engineering of Electrode Surfaces for Electrocatalysis

Patrick Eduard Alexa

Electrocatalysts play an important part on the route towards environmental friendly energy sources. They support modern technologies like fuel cells to move further away from the utilization of fossil fuels and the resulting CO2 emission into our atmospher ...

EPFL2020

Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship

Alfredo Pasquarello, Patrick Gono

The bifunctional mechanism for the oxygen evolution reaction (OER) involving two distinct reaction sites is studied through the computational hydrogen electrode method for a set of catalyst materials including rutile TiO2(110), anatase TiO2(101), SnO2(110) ...

2020

Assembly of High-Spin [Fe-3] Clusters by Ligand-Based Multielectron Reduction

Rosario Scopelliti, Marinella Mazzanti, Ivica Zivkovic, Davide Toniolo

The hexanuclear [Na12Fe6(tris-cyclo-salophen)(2)(THF)(14)], 1-THF, and the trinuclear [Na6Fe3(tris-cyclo-salophen)(py)(9)], 1-py, Fe(II) clusters can be easily assembled in one step from the ligand-based reduction of the [FeII(salophen)(THF)] complex. Thes ...

2020

Accuracy of Molecular Simulation-Based Predictions of k(off) Values: A Metadynamics Study

Ursula Röthlisberger, Michele Parrinello, Paolo Carloni, Simone Meloni, Viacheslav Bolnykh

The k(off) values of ligands unbinding to proteins are key parameters for drug discovery. Their predictions based on molecular simulation may under- or overestimate experiment in a system- and/or technique-dependent way. Here we use an established method-i ...

AMER CHEMICAL SOC2020

Impact of Anion Asymmetry on Local Structure and Supercooling Behavior of Water-in-Salt Electrolytes

Corsin Battaglia, David Reber

Salts with asymmetric (fluorosulfonyl)(trifluoromethanesulfonyl)imide (FTFSI) anions have recently been shown to suppress crystallization of water-in-salt electrolytes, enabling low-temperature operation of high-voltage aqueous rechargeable batteries. To c ...

AMER CHEMICAL SOC2020

Quantum kinetic energy and isotope fractionation in aqueous ionic solutions

Michele Ceriotti, Lu Wang

At room temperature, the quantum contribution to the kinetic energy of a water molecule exceeds the classical contribution by an order of magnitude. The quantum kinetic energy (QKE) of a water molecule is modulated by its local chemical environment and lea ...

ROYAL SOC CHEMISTRY2020

Enhancing the Signaling of GPCRs via Orthosteric Ions

Horst Vogel, Shuguang Yuan

G protein-coupled receptors play essential roles in cellular processes such as neuronal signaling, vision, olfaction, tasting, and metabolism. As GPCRs are the most important drug targets, understanding their interactions with ligands is of utmost importan ...

AMER CHEMICAL SOC2020

Pivotal role of the redox-active tyrosine in driving the water splitting catalyzed by photosystem II

Leonardo Guidoni, Daniele Narzi

Photosynthetic water oxidation is catalyzed by the Mn4Ca cluster in photosystem II (PSII). The nearby redox-active tyrosine (Y-Z) serves as a direct electron acceptor of the Mn4Ca cluster and it forms a low-barrier H-bond (LBHB) with a neighboring histidin ...

ROYAL SOC CHEMISTRY2020

Arm-hand motion-force coordination for physical interactions with non-flat surfaces using dynamical systems: Toward compliant robotic massage

Aude Billard, Mahdi Khoramshahi, Seyed Sina Mirrazavi Salehian, Aileen Charlotte Naef, Karl Gustav Henriks

Many manipulation tasks require coordinated motions for arm and fingers. Complexity increases when the task requires to control for the force at contact against a non-flat surface; This becomes even more challenging when this contact is done on a human. Al ...

IEEE2020

Exploiting the chirality of intermetallic PdGa

Samuel Thomas Stolz

The intermetallic compound PdGa has recently attracted considerable interest for combining high catalytic activity with high reaction selectivity in symmetric heterogeneous catalysis, in particular semi-hydrogenation of acetylene and methanol steam reformi ...

EPFL2020

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