Biosystems topical meeting

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As the name suggests, in this topical meeting we discuss biologically relevant systems in solution. Examples:

  • DNA
  • Osmolytes
  • Solvent mixtures

We will also discuss methodological approaches, e.g.,

  • Ab initio (DFT) simulations
  • Polarizable and reactive force fields

usefulness, applicability, and validity for the investigated problems.

If you have thought about using a certain method or heard something about a new method that could be useful to you or others, then you are most welcome to share in this meeting.

Topics of meeting:


- Azade Yazdan: Interaction energy of ion pairs


- Kira Fischer: Structuring of water at 2D materials

- Samuel Tovey: Importance of normalization in adf calculations


- Philipp Staerk

- Henrik Jager


- Simon Gravelle: The use of molecular simulation to evaluate the transport of water through a porous salt crust

- Azade Yazdan: Vibrational spectra and interaction energies of a C11-SAM and two capping molecules


- Samuel Tovey: Formulation for including ion correlations in dynamics calculations

- Takeshi Kobayashi: Free energy calculations of the catalyst in two- and three-phase systems


- Angel Diaz: Progress report on copper alloys


- Henrik Jager: Update on his master thesis on thermodynamics integration

- Takeshi Kobayashi: Surface tension calculations of the Heptane-IL interface


Maofeng Dou : Find universal descriptors for binding energy estimation in Li-ion and Li-metal battery.

Maofeng Dou : Graph dynamical network for atomic scale dynamic.


Johannes Zeeman : New results on the long range screening in concentrated electrolytes.