If you note, the paper has an enormous number of citations from pharma, since modelling protein dynamics, rather than static structure, is key to understsanding ligand binding firehose.
You can see another paper we published where attacking the problem with a firehose helped unlock a long-standing problem: https://pubmed.ncbi.nlm.nih.gov/24265211/ in this case, showed that bond angles need to be 'free' to move rather than fully constrained,to build the most accurate models. This paper is also heavily cited amongst protein modellers.
It is correct that the MD simulations don't directly work for CASP- in a sense, the results they produce directly disagree with CASP's mental model of protein structure and function.
You can see another paper we published where attacking the problem with a firehose helped unlock a long-standing problem: https://pubmed.ncbi.nlm.nih.gov/24265211/ in this case, showed that bond angles need to be 'free' to move rather than fully constrained,to build the most accurate models. This paper is also heavily cited amongst protein modellers.
It is correct that the MD simulations don't directly work for CASP- in a sense, the results they produce directly disagree with CASP's mental model of protein structure and function.