Difference between revisions of "Biosystems topical meeting"

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Line 3: Line 3:
  
 
* DNA
 
* DNA
* osmolytes
+
* Osmolytes
* solvent mixtures
+
* Solvent mixtures
  
 
We will also discuss methodological approaches, e.g.,
 
We will also discuss methodological approaches, e.g.,
  
* ab initio (DFT) simulations
+
* Ab initio (DFT) simulations
* polarizable and reactive force fields
+
* Polarizable and reactive force fields
  
 
usefulness, applicability, and validity for the investigated problems.  
 
usefulness, applicability, and validity for the investigated problems.  
Line 17: Line 17:
 
'''Topics of meeting:'''
 
'''Topics of meeting:'''
  
02.03.2021
+
 
 +
'''27.07.2021'''
 +
 
 +
- Azade Yazdan: Interaction energy of ion pairs
 +
 
 +
'''06.07.2021'''
 +
 
 +
- Kira Fischer: Structuring of water at 2D materials
 +
 
 +
- Samuel Tovey: Importance of normalization in adf calculations
 +
 
 +
'''25.05.2021'''
 +
 
 +
- Philipp Staerk
 +
 
 +
- Henrik Jager
 +
 
 +
'''04.05.2021'''
 +
 
 +
- 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
 +
 
 +
'''13.04.2021'''
 +
 
 +
- Samuel Tovey: Formulation for including ion correlations in dynamics calculations
 +
 
 +
- Takeshi Kobayashi: Free energy calculations of the catalyst in two- and three-phase systems
 +
 
 +
'''23.03.2021'''
 +
 
 +
- Angel Diaz: Progress report on copper alloys
 +
 
 +
'''02.03.2021'''
 +
 
 
- Henrik Jager: Update on his master thesis on thermodynamics integration
 
- Henrik Jager: Update on his master thesis on thermodynamics integration
 +
 
- Takeshi Kobayashi: Surface tension calculations of the Heptane-IL interface
 
- Takeshi Kobayashi: Surface tension calculations of the Heptane-IL interface
  
3.12.2019
+
'''3.12.2019'''
  
 
Maofeng Dou : Find universal descriptors for binding energy estimation in Li-ion and Li-metal battery.
 
Maofeng Dou : Find universal descriptors for binding energy estimation in Li-ion and Li-metal battery.
Line 29: Line 64:
 
https://www.nature.com/articles/s41467-019-10663-6
 
https://www.nature.com/articles/s41467-019-10663-6
  
12.11.2019
+
'''12.11.2019'''
  
 
Johannes Zeeman : New results on the long range screening in concentrated electrolytes.
 
Johannes Zeeman : New results on the long range screening in concentrated electrolytes.

Latest revision as of 11:38, 27 July 2021

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:


27.07.2021

- Azade Yazdan: Interaction energy of ion pairs

06.07.2021

- Kira Fischer: Structuring of water at 2D materials

- Samuel Tovey: Importance of normalization in adf calculations

25.05.2021

- Philipp Staerk

- Henrik Jager

04.05.2021

- 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

13.04.2021

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

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

23.03.2021

- Angel Diaz: Progress report on copper alloys

02.03.2021

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

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

3.12.2019

Maofeng Dou : Find universal descriptors for binding energy estimation in Li-ion and Li-metal battery. https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.113.028304

Maofeng Dou : Graph dynamical network for atomic scale dynamic. https://www.nature.com/articles/s41467-019-10663-6

12.11.2019

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