Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics
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- Lucia Fusani
- Molecular Design UK, GSK Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, U.K.
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- David S. Palmer
- Department of Pure and Applied Chemistry, University of Strathclyde, 295 Cathedral Street, Glasgow G11XL, U.K.
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- Don O. Somers
- Protein, Cellular and Structural Sciences, GSK Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, U.K.
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- Ian D. Wall
- Molecular Design UK, GSK Medicines Research Centre, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, U.K.
収録刊行物
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- Journal of Chemical Information and Modeling
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Journal of Chemical Information and Modeling 60 (3), 1528-1539, 2020-01-07
American Chemical Society (ACS)
