Question: How can Markov State Models be used for ligand-protein complex Molecular Dynamics simulations?
gravatar for skim
12 months ago by
skim30 wrote:

I am a novice structural bioinformaticist using Schrodinger Desmond, and I have used MD for ligand-protein complex Molecular Dynamics simulations. While my methods are pretty traditional, I have found that in Folding@home uses Markov State Models for folding. Since Markov State Models can produce similar results for a multi-microsecond simulation with multiple nanosecond simulations, how can people use them for ligand-protein complexes?
enter image description here
As seen in this image, ligand binding time may take as much time as folding. In this case, are there any tools or applications that can be used easily like traditional MD toolkits like GROMACs or DESMOND? Are there any resources about this?
Thank you very much.

structure dynamics molecular • 576 views
ADD COMMENTlink modified 23 days ago by db40 • written 12 months ago by skim30
gravatar for db4
23 days ago by
db40 wrote:

I think you will have to use tools: PyEMMA or MSMBuilder builder. I am using Gromacs to run simulations and there is no MSM capability (to be confirmed though)

ADD COMMENTlink written 23 days ago by db40
Please log in to add an answer.


Use of this site constitutes acceptance of our User Agreement and Privacy Policy.
Powered by Biostar version 2.3.0
Traffic: 921 users visited in the last hour