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• W3086468583 abstract "Predicting the poses of small-molecule ligands in protein binding sites is often done by virtual screening algorithms such as DOCK. In principle, molecular dynamics (MD) using atomistic force fields could give better free-energy-based pose selection, but MD is computationally expensive. Here, we ask if modeling employing limited data (MELD)-accelerated MD (MELD × MD) can pick out the best DOCK poses taken as input. We study 30 different ligand-protein pairs. MELD × MD finds native poses, based on best free energies, in 23 out of the 30 cases, 20 of which were previously known DOCK failures. We conclude that MELD × MD can add value for predicting accurate poses of small molecules bound to proteins." @default.
• W3086468583 created "2020-09-21" @default.
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• W3086468583 date "2020-09-10" @default.
• W3086468583 modified "2023-10-01" @default.
• W3086468583 title "Computing Ligands Bound to Proteins Using MELD-Accelerated MD" @default.
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• W3086468583 doi "https://doi.org/10.1021/acs.jctc.0c00543" @default.
• W3086468583 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7572789" @default.
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