Difference between revisions of "Biosystems topical meeting"

From ICPWiki
Jump to navigation Jump to search
(Created page with "As the name suggests, in this topical meeting we discuss biologically relevant systems in solution. Examples: * DNA * osmolytes * solvent mixtures We will also discuss metho...")
 
 
(11 intermediate revisions by 3 users not shown)
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.
 +
 
 +
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.

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.