Do you ever use simulations to run an experiment that you can’t physically and/or financially do?

Question: Do you ever use simulations to run an experiment that you can’t physically and/or financially do?
- Keywords:
  experiment,
  simulation
Asked by anon-353658 on 8 Mar 2023.
- Rebecca Walker answered on 8 Mar 2023:
  
  I don’t personally, but there is a whole branch of chemistry (and other sciences) who work on simulating experiments theoretically before (or instead of) testing them in the lab – this could be predicting how well drug molecules will interacting with proteins in the body or how likely it is that certain molecules will adopt the correct shape to be a liquid crystal!
- Clara Zehe answered on 8 Mar 2023:
  
  I have not done it myself, but my lab mates have used computational modelling to figure out how their molecule interacts with DNA. it is difficult to do this experimentally because of financial and physical limitations. Simulations are becoming a very useful tool for chemistry to support experimental findings or help plan experiments.
- Nathalie Oguntona answered on 8 Mar 2023:
  
  Not to run an experiment but to try and predict the outcome of changing certain parameters within experiments
- Jo Ellis answered on 8 Mar 2023:
  
  I was researching indoor air quality and measuring carbon dioxide at different points in a large room, i used a simulation to visualize the airflow patterns in the room.
- Martin McCoustra answered on 8 Mar 2023:
  
  Yes… we often run simulations but more often to help us understand our experiments rather than simply to do something we can’t do experimentally. Simulations are a wonderful tool and can help us in surprising ways.
- Graeme Dykes answered on 8 Mar 2023:
  
  Some times. Usually to help me see how well my molecules fit into their target
- Graeme Barker answered on 9 Mar 2023:
  
  My group works on developing new drugs to treat heart and lung inflammation – we very often run a simulation of a new molecule we’ve designed first to see whether it’s worth making in real life or not. If it looks promising though, we still have to make it in the lab, as simulations are still just good approximations of real-life systems – they’re not perfect. Running the simulation does at least mean we can weed out the molecules which don’t have any promise – it’s a real time-saver.
- Alice Martin answered on 9 Mar 2023:
  
  Yes we do! An exciting area of chemistry research is trying to intertwine experimentation and theoretical work (like calculations and simulations). Computational calculations can be a really great tool to visualise molecules you can’t see through any other means, and can aid in working out why an experiment might be giving different results than expected, but its always best to test the real thing, rather than just believe everything the computer says!
- Alana McNulty answered on 13 Mar 2023:
  
  This is something I did during my PhD when I needed to predict certain environmental conditions and what compounds of uranium might be present in my experiments. Using simulations can sometimes give you a head start when you’re trying to workout what something might be, particularly if your performing experiments that have never been done before. One of the things I was looking at was how far uranium might travel in the ground over time… PhDs are only 3-4 years and we wanted to look at much longer timescales than that, so we can use simulations and modelling to predict what will happen!
- Christy Sadler answered on 13 Mar 2023:
  
  I haven’t but I work closely with other scientists in Australia who run simulations (called Molecular Dynamic Simulations). In their work, they are able to determine if proteins will bind to different surfaces so they can work out what materials we should use in our projects!

Question: Do you ever use simulations to run an experiment that you can’t physically and/or financially do?

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