My colleagues run numerous projects that transfer knowledge between computational research, including molecular simulations, and wetlab research as a routine. Computational and wetlab experiments are reguarly designed to complement each-other. Examples of numerous bio-phyiscs/bio-chemistry research done around me (ranging from research on ion channel dynamics [1] to drug permeability through the skin barrier [2,3], or cryo-em structure refinement just to name a few) strongly contradicts your experience as well as your final statement -- and than we've not even mentioned the drug binding affinity computations which is these days routinely done using molecular dynamics by both academia a pharma industry.

[1] https://doi.org/10.1016/j.celrep.2018.03.10 [2] https://doi.org/10.1016/j.jsb.2018.04.005 [3] https://doi.org/10.1016/j.jconrel.2018.05.026

It’s hard to tell if that’s a misinformed jab at plastic straw bans or you’re deliberately drawing attention to the misconception that the ban is due to global warming.

Either way, in a time of misinformation it’s worth clarifying:

“The main reason cited for eliminating plastic straws is their negative impact on our oceans and marine wildlife. Plastic in the ocean is a huge problem — look no further than trash island, or the viral video of a turtle suffering as a result of ocean pollution, to understand that. But of all the plastic that ends up in the ocean, straws make up only four percent of that waste.”

https://squareup.com/us/en/townsquare/why-plastic-straws-are...

I know this is usually the case (having worked a few years with molecular dynamics) but would be really interesting to get your opinion on what could be done better, where the bottlenecks are (tools or knowledge or just CPU-power) etc. Would you mind sharing some thoughts here or get in touch for some chatting?

Doesn't even have to be that. It would even be interesting to know what has been figured out based on the folding even if it hasn't led to any improvements in medical treatments.