News

Ursula Keller wins “Swiss Nobel” Marcel Benoist Prize- for pioneering work in ultrafast lasers

Farewell: the NCCR MUST ended - on June 30, 2022

MUST2022 Conference- a great success!

New scientific highlights- by MUST PIs Wörner, Chergui, and Richardson

FELs of Europe prize for Jeremy Rouxel- “Development or innovative use of advanced instrumentation in the field of FELs”

Ruth Signorell wins Doron prizefor pioneering contributions to the field of fundamental aerosol science

New FAST-Fellow Uwe Thumm at ETH- lectures on Topics in Femto- and Attosecond Science

International Day of Women and Girls in Science- SSPh asked female scientists about their experiences

New scientific highlight- by MUST PIs Milne, Standfuss and Schertler

EU XFEL Young Scientist Award for Camila Bacellar,beamline scientist and group leader of the Alvra endstation at SwissFEL

Prizes for Giulia Mancini and Rebeca Gomez CastilloICO/IUPAP Young Scientist Prize in Optics & Ernst Haber 2021

Nobel Prize in Chemistry awarded to RESOLV Member Benjamin List- for the development of asymmetric organocatalysis

Hans Jakob Wörner invited to give the „New Horizons Solvay Lectures” - online, October 5, 12 and 19

Unusual keynote talk at an international scientific conference- Do photons show gender bias?

NCCR MUST at Scientifica 2021- Lightning, organic solar cells, and virtual molecules

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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