I wish to study the interaction of the drug and graphene via MD simulation. Kindly help. I will be obliged to you and will definitely work in collaboration that would result in a number of good high impact articles.
Dear Asheesh
I presume that you are a beginner in the field of MD. So I would suggest that you first familiarize yourself with the basics of MD-how it works and what are the underlying principles etc. The book "Molecular Modelling" by Andrew Leach is a good place to start. Once you understand the concepts there are different packages and platforms that let you perform the simulations. I personally prefer LAMMPS. They have various tutorials available for simple problems to get you started.
When coming to your own problem of graphene, the first step is to get the atomistic structure and interaction parameters. After couple of preliminary validations you can run the MD simulation and extract the required results.
No one can help you unless you try a simulation and then write about your problems.
Finish the tutorials and then you can start molecular modelling.
Build the model and perform the simulation.
Dear Asheesh
I presume that you are a beginner in the field of MD. So I would suggest that you first familiarize yourself with the basics of MD-how it works and what are the underlying principles etc. The book "Molecular Modelling" by Andrew Leach is a good place to start. Once you understand the concepts there are different packages and platforms that let you perform the simulations. I personally prefer LAMMPS. They have various tutorials available for simple problems to get you started.
When coming to your own problem of graphene, the first step is to get the atomistic structure and interaction parameters. After couple of preliminary validations you can run the MD simulation and extract the required results.
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