Molecular Simulation Research Ideas Needed

[raintrek]

Hey all, I'm looking for some suggestions on topics concerning Molecular Simulation which I can research. I've been tasked with giving a talk and writing a report on one specific topic of this field but I'm unsure what to specialise in. Any and all advise and suggestions would be appreciated!

 

[olgranpappy]

you could give a report on quantum chemistry codes for calculating the electronic structure of molecules. E.g., ABINIT, with which you can calculate stuff like the equilibrium bond lengths in molecules. see:

http://www.abinit.org/

 

[sir-pinski]

There are many interesting and emerging topics in the field of Molecular Simulation that you could consider for your research. Here are a few ideas to get you started:

1. Studying protein-ligand interactions using Molecular Dynamics simulations: This is a widely used technique in drug discovery and can provide valuable insights into the binding mechanisms of potential drug candidates.

2. Investigating the role of molecular crowding on protein structure and function: Molecular crowding, which refers to the high concentration of biomolecules in a cell, can have a significant impact on the behavior of proteins. Using Molecular Dynamics simulations, you could explore how crowding affects protein stability, folding, and interactions.

3. Simulating phase transitions in lipid bilayers: Lipid bilayers are an essential component of cell membranes and undergo phase transitions under different conditions. You could use Molecular Dynamics simulations to study the structural changes and dynamics of lipid bilayers during these transitions.

4. Exploring the behavior of biomolecules under extreme conditions: Using Molecular Dynamics simulations, you could investigate how biomolecules behave under extreme conditions such as high pressure, temperature, or pH. This could have implications in understanding the stability and function of biomolecules in extreme environments.

5. Investigating the dynamics of nucleic acids: Nucleic acids, such as DNA and RNA, play crucial roles in biological processes. You could use Molecular Dynamics simulations to study the conformational changes and dynamics of nucleic acids, which could provide insights into their function and interactions with other biomolecules.

These are just a few suggestions, but there are many other fascinating topics in Molecular Simulation that you could explore. I would recommend considering your interests and the resources available to you before finalizing your research topic. Good luck with your research!