TWIN, a MACE-based implicit-solvent MLP trained solely on ab initio and experimental data, transfers across drugs, peptides and proteins with near-DFT accuracy at ~100 imes lower cost.
Nucleic Acids Research43(D1), 376–381 (2014) https://doi.or g/10.1093/nar/gku947 https://academic.oup.com/nar/article-pdf/43/D1/D376/7330586/gku947.pdf
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Transferable Implicit Solvent Machine Learning Potential for Drugs and Proteins Approaching Ab Initio Accuracy
TWIN, a MACE-based implicit-solvent MLP trained solely on ab initio and experimental data, transfers across drugs, peptides and proteins with near-DFT accuracy at ~100 imes lower cost.