Publications associées à Computational design of environmental sensors for the potent opioid fentanyl

Activation of G-protein-coupled receptors correlates with the formation of a continuous internal water pathway

Recent crystal structures of G-protein-coupled receptors (GPCRs) have revealed ordered internal water molecules, raising questions about the functional role of those waters for receptor activation that could not be answered by the static structures. Here, ...

Nature Publishing Group2014

Synthesis, crystal growth and physical properties of the frustrated spin ladder material BiCu2PO6

Shuang Wang

In recent years quantum antiferromagnets with an intrinsically disordered (“spin liquid”) ground state and an energy gap in the spin excitation spectrum have received a great deal of attention. In search for new experimental realizations of spin-ladder and ...

EPFL2013

Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide

Ursula Röthlisberger, Thomas Rizzo, Ivano Tavernelli, Natalia Nagornova, Oleg Boyarkine, Matteo Guglielmi, Manuel Dömer

We benchmark the performance of various computational approaches, ranging from the classical nonpolarizable force fields AMBER FF96 and FF99SB, the polarizable force fields AMBER FF02polEP and AMOEBAbio09 to the semiempirical DFT method SCC-DFTB. The test ...

Wiley-Blackwell2013

Plasticity in bcc single crystals investigated by Laue diffraction during micro-compression

Cécile Renée Maria Marichal

Body-centered cubic metals are of high technological interest: for example tungsten as potential plasma facing component in future fusion reactors, molybdenum employed in aircraft parts, niobium as superconducting magnets, etc. The characteristics of their ...

EPFL2013

Rational Design of 4-Aryl-1,2,3-Triazoles for Indoleamine 2,3-Dioxygenase 1 Inhibition

Pierre Vogel, Olivier Michielin, Somi Reddy Majjigapu

Indoleamine 2,3-dioxygenase 1 (IDO1) is an important therapeutic target treatment of diseases such as cancer that involve pathological immune escape. Starting from the scaffold of our previously discovered IDO1 inhibitor 4-phenyl-1,2,3-triazole, we used co ...

2012

Computational Design of Molecular Properties: Spotlight on Accuracy and Tuning

Anne-Clémence Corminboeuf

The Laboratory for Computational Molecular Design at ISIC devises original and accurate methodologies to establish, in silico, key structure property relationships of large chemical systems with particular emphasis on those associated with pi-conjugated fr ...

Schweizerische Chemische Gesellschaft2011

Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations

Ursula Röthlisberger, Ivano Tavernelli, Marilisa Neri, Stefano Vanni

Understanding the binding mode of agonists to adrenergic receptors is crucial to enabling improved rational design of new therapeutic agents. However, so far the high conformational flexibility of G protein-coupled receptors has been an obstacle to obtaini ...

Public Library of Science2011

Rational Design of Indoleamine 2,3-Dioxygenase Inhibitors

Pierre Vogel, Loay Awad, Olivier Michielin

Indoleamine 2,3-dioxygenase (IDO) is an important therapeutic target for the treatment of diseases such as cancer that involve pathological immune escape. We have used the evolutionary docking algorithm EADock to design new inhibitors of this enzyme. First ...

2010