Bio-systems and Ionic liquids

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.

• Wed, 18.09.2013: Initial meeting
• Tue, 22.10.2013: Bibek Adhikari, Martin Vögele and Frank Maier presented their progress report
• 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, 19.11.2013: Konrad Breitsprecher will talk about his progress on Ionic Liquids and Ganesh Sivaraman will discuss about Diamondoid-Nucleobase Interactions
• Tue, 03.12.2013: More discussions on Carbon Onions and Diamondoids
• 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, 14.01.2014 (at 11 am): Nanopore meeting kickstarts : Discussions on DNA translocation and functionalized nanopores
• Tue, 28.01.2014: Konrad (Ionic Liquids) plus progress reports if any
• Tue, 11.02.2014: Anand (anti-freeze proteins) and Martin (martini models of PSS and PDADMA)
• Tue, 25.02.2014: Bibek (GW corrections of doped diamondoids) and Ganesh (diamondoid nucleobase interactions)

Tools

For classical simulations, we use

• ESPResSo
• Gromacs
• LAMMPS

For quantum mechanical simulations, we use

• Siesta
• Orca