Bio-systems and Ionic liquids

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Group leader: Narayanan Krishnamoorthy Anand Members: Christian Holm

In this topical group we discuss a broad area of research including biological systems and materials. We perform atomistic simulations at two levels, classical as well as quantum-mechanical. Our areas of interests are:

  • Biological systems
  • Pure/bio-materials
  • Dielectrics/ionic liquids
  • Force fields

Schedule

The meeting takes place biweekly on Tuesday at 10:30, if not indicated differently.

SS 2014

  • Tue, 2.9.2014
  • Tue, 12.8.2014
  • Tue, 22.7.2014: Discussion on Polyelectrolytes, CPMD and CP2K
  • Tue, 1.7.2014: Progress reports
  • Wed, 11.6.2014 at 16:00: External speaker (Ewa-Anna Oprzeska-Zingrebe) will give a talk on Molecular dynamics simulations and ab initio structure modeling: the approach to dynamic, elastic and structural properties of proteins
  • Tue, 20.5.2014: General Discussion, Progress Reports
  • Tue, 29.4.2014: Anand (Progress Report on Solvation properties of Polyelectrolytes in various solvents) and Martin ( MARTINI models of PSS and PDADMA)
  • Tue, 8.4.2014: Konrad (Ionic Liquids) and Johannes

WS 2013/2014

  • Tue, 18.03.2014: Nanopore meeting (journal plus Radenovic aftertalk discussions)
  • Tue, 25.02.2014: Bibek (doped diamondoids) and Ganesh (diamondoid nucleobase interactions)
  • Tue, 13.02.2014 (at 1 p.m): Anand (Solvation properties of Polyelectrolytes in various solvents) and Martin (martini models of PSS and PDADMA)
  • Tue, 28.01.2014: Konrad (Ionic Liquids) plus progress reports if any
  • Tue, 14.01.2014 (at 11 am): Nanopore meeting kickstarts : Discussions on DNA translocation and functionalized nanopores
  • Tue, 17.12.2013 (at 1 p.m): Frank Maier will talk about Diamondoid-Nucleobase complexes and Martin Vögele will talk about MARTINI models of PSS and PDADMA.
  • Tue, 03.12.2013: More discussions on Carbon Onions and Diamondoids
  • Tue, 19.11.2013: Konrad Breitsprecher will talk about his progress on Ionic Liquids and Ganesh Sivaraman will discuss about Diamondoid-Nucleobase Interactions
  • Tue, 05.11.2013: Discussions were made regarding the Assembly of Carbon-Onions (Maria Fyta, Bibek Adhikari, Ganesh Sivaraman) and FFS on Alanine Dipeptide (Hannes Zemann)
  • Tue, 22.10.2013: Bibek Adhikari, Martin Vögele and Frank Maier presented their progress report
  • Wed, 18.09.2013: Initial meeting

Tools

For classical simulations, we use

For quantum mechanical simulations, we use