Forthcoming Events

29.01.2020 - 31.01.2020, ETH Hönggerberg, Zürich
29.01.2020 - 31.01.2020, DESY-Hamburg and European XFEL, Schenefeld, Germany
01.02.2020 - 02.02.2020, Renaissance Tuscany Il Ciocco, Lucca, Italy

News

Ruth Signorell receives the Humboldt Prize- awarded in recognition of outstanding achievements in research and teaching
New scientific highlights- by MUST PIs Keller, Chergui, Richardson / Vanicek, Wörner, Castiglioni / Osterwalder / Hengsberger / van Bokhoven
Ursula Keller wins the SPIE 2020 Gold Medal- awarded in recognition of outstanding engineering or scientific accomplishments
Nobel Prize winner Gerard Mourou - Physics Colloquium 11.12.19: Passion Extreme Light
Paths to a professorship – 23 interviews
New scientific highlights- by MUST PIs Peter Hamm, Ursula Keller, Jörg Standfuss, and Fabrizio Carbone

Hydrogen-like Interactions

Hydrogen-like Interactions in Halogenated Pharmaceutically Relevant Molecules

Duration: 24 months, Start: September 2011
Academic project leader: Markus Meuwly, Institution: Uni BA, Industrial project partner: Novartis - Peter Gedeck. C. Kramer (currently Novartis Fellow until 02/2013); involvement of A. Vulpetti (CADD expert on halogen hydrogen bonds) and the NIBR fragment screening group

The present project proposes to investigate the effect of halogenization (fluorination in particular) from both, a fundamental point of view and with a technologically relevant aim and perspective in mind. The technological aspect involves a parametrization environment suitable for industrial applications whereas the fundamental research is geared towards characterizing the dynamics of halogenated compounds and their interactions with protein environments. The necessary fitting environment has been previously developed in the group and can be applied directly to the present project.

The IPP has resulted in a code to parametrise force-fields, which in Y4-Y6 was further developed with the help of Super Computing Systems in Zurich. A new project to build a library and distribute the software was funded by the NCCR MUST under the title: “Fitting Wizard”.

A paper describing the development of the Fitting Wizard and its applications was published: Hédin, F., K. El Hage and M. Meuwly (2016). A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. J. Chem. Inf. Model. 56: 1479-1489 (10.1021/acs.jcim.6b00280) Meuwly-2016.
 

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