Forthcoming Events

20.07.2017 - 04.08.2017, Erice, Italy
30.07.2017 - 04.08.2017, Salve Regina University Newport, RI, USA
13.08.2017 - 17.08.2017, Marriott Resort Casamagna, Cancun, Mexico

News

STC2017 - Big data in chemistry - Basel- Deadline for registration August 1
Gender and Science Meeting 2017- organised by the NCCR MUST and RESOLV
Führen in Hochschulen- new book by Springer, including an interview with Ursula Keller by Andrea Eichholzer
Special issue of Chimia - on The Lausanne Centre for Ultrafast Science (LACUS)
Weizmann Women and Science Awardto Prof. Ursula Keller
An ultrafast X-ray source in a laboratory format- New Science paper by Hans Jakob Wörner, Jean-Pierre Wolf and co-workers
A Journey into Time in Powers of Ten- exhibition in Campus Info, ETH Hönggerberg, Sept. - Dec. 2016
La lumière en lumière- received the PRIX ROBERVAL 2016
The making of a bacteriorhodopsin movie- using time-resolved serial femtosecond crystallography
Retaining Postdoc Mothers in an Academic Career- OPN column by Ursula Keller and Anna Garry
Ambizione grant awarded to Rajeswari Jayaraman- postdoc in Fabrizio Carbone’s group

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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