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Ursula Keller wins “Swiss Nobel” Marcel Benoist Prize- for pioneering work in ultrafast lasers
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
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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
NCCR MUST at Scientifica 2021- Lightning, organic solar cells, and virtual molecules

Fitting wizard published

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Florent Hédin, Krystel El Hage, and Markus Meuwly have developed a comprehensive computing environment (Fitting Wizard) for optimizing nonbonded interactions for atomistic force fields of different qualities. The Fitting Wizard supports fitting of standard PC-based force fields and more physically motivated multipolar (MTP) force fields. A broader study including 20 molecules ranging from N-methylacetamide and benzene to halogenated benzenes, phenols, anilines, and pyridines yields a root mean squared deviation for hydration free energies of 0.36 kcal/mol over a range of 8 kcal/mol. It is furthermore shown that PC-based force fields are not necessarily inferior compared to MTP parametrizations depending on the molecule considered.

The Fitting Wizard was supported by the IPP-program of the NCCR MUST (link below).

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)


Download Meuwly-2016 (1.95 MB)
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