Summary
Neither QM-MM nor unbiased MD can consistently sample the correct CDRH3 conformation more accurately than structure prediction neural networks like AlphaFold2 (1).
1.
Chen H, Fan X, Zhu S, Pei Y, Zhang X, Zhang X, et al. Accurate prediction of CDR-H3 loop structures of antibodies with deep learning. eLife. 2024;12. Available from: https://doi.org/10.7554/elife.91512.4