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GAP-Biophotonics with Jean-Pierre Wolf-visited by the Grand Conseil of Geneva
ERC Consolidator Grant for Hans Jakob WörnerAttosecond X-ray spectroscopy of liquids ...
ERC Consolidator Grant for Fabrizio CarboneVisualizing the Conformational Dynamics of Proteins ...
Swiss national 'Future Day' offered children a glance into their possible professional futures
The world's shortest laser pulse- pulse duration of 43 attoseconds (Hans Jakob Wörner)
Sicherer durchs Gewitter fliegen- flying safely through lightning (Jean Pierre Wolf)
Successful Gender and Science Meeting 2017- 80 participants, lively discussions, and inspiring talks, news item on D-PHYS
ERC Starting Grant for Ulrich LorenzVisualizing the Conformational Dynamics of Proteins ...
Ambizione awards for three current and former MUST researchers- Axel Schild, Arianna Marchioro and Dmitry Momotenko
OSA - Women of Light: A Special Program for Women in Optics, with Ursula Keller

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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