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.  

Revision as of 11:00, 16 April 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:

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.