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Theoretical analysis of divalent cation effects on aptamer recognition of neurotransmitter targets

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Chemical biosensors with the capacity to continuously monitor various neurotransmitter dynamics can be powerful tools to understand complex signaling pathways in the brain. However, in vivo detection of neurochemicals is challenging for many reasons such a ...

2022

Regulation of adenylyl cyclase 5 in striatal neurons confers the ability to detect coincident neuromodulatory signals

Ursula Röthlisberger, Siri Camee van Keulen, Daniele Narzi, Paolo Carloni

Author summary Adenylyl cyclases (ACs) are enzymes that can translate extracellular signals into the intracellular molecule cAMP, which is thus a 2nd messenger of extracellular events. The brain expresses nine membrane-bound AC variants, and AC5 is the dom ...

PUBLIC LIBRARY SCIENCE2019

The role of atomistic simulations in probing hydrogen effects on plasticity and embrittlement in metals

William Curtin, Ali Tehranchi

Atomistic simulations are a powerful complement to experimental probes for understanding the nanoscale processes associated with the effects of hydrogen (H) on plasticity and fracture that are the underlying causes of hydrogen embrittlement (HE). Current e ...

PERGAMON-ELSEVIER SCIENCE LTD2019

Computational characteristics and hardware implications of brain tissue simulations

Francesco Cremonesi

Understanding the link between the brain's anatomy and its function through computer simulations of neural tissue models is a widely used approach in computational neuroscience. This technique enables rapid prototyping and testing of hypotheses, allowing r ...

EPFL2019

Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics

Sara Bonella, Guillaume André Jean Fraux

Vibrational spectroscopy is a fundamental tool to investigate local atomic arrangements and the effect of the environment, provided that the spectral features can be correctly assigned. This can be challenging in experiments and simulations when double pea ...

Amer Inst Physics2017

CO2 capture in amine solutions: modelling and simulations with non-empirical methods

Wanda Andreoni, Fabio Pietrucci

Absorption in aqueous amine solutions is the most advanced technology for the capture of CO2, although suffering from drawbacks that do not allow exploitation on large scale. The search for optimum solvents has been pursued with empirical methods and has a ...

Iop Publishing Ltd2016

Cu(I)-phenanthrolines are an important class of metal-organic molecules that exhibits much promise for solar energy harvesting and solar-driven catalysis applications. Although many experimental studies have been performed calling for high-level simulation ...

EPFL2016

In vivo multi-target and selective concentration monitoring of neurotransmitters can help to unravel the brain chemical complex signaling interplay. This paper presents a dedicated integrated potentiostat transducer circuit and its selective electrode inte ...

Ieee-Inst Electrical Electronics Engineers Inc2016

En route to multi-model scheme for clinker comminution with chemical grinding aids

Mark Sawley, Emmanuel Gallucci, David Geissbühler

We present a multimodel simulation approach, targeted at understanding the behaviour of comminution and the effect of grinding aids in industrial cement mills. On the atomistic scale, we use molecular dynamics (MD) simulations with validated force field mo ...

Maney Publishing2015

Ab initio molecular dynamics (MD) simulations of the solvation of LiI3 in four different solvents (water, methanol, ethanol, and acetonitrile) are employed to investigate the molecular and electronic structure of the I-3(-) ion in relation to X-ray photoel ...

Wiley-Blackwell2015