Forthcoming Events

26.10.2020 - 28.10.2020, Paul Scherrer Institut (PSI), Villigen,Switzerland

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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