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Binding Affinity Prediction for Ligands and Receptors Forming Tautomers and Ionization Species: Inhibition of Mitogen-Activated Protein Kinase-Activated Protein Kinase 2 (MK2)
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Prediction of pKa shifts in proteins using a combination of molecular mechanical and continuum solvent calculations
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The Amber biomolecular simulation programs
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Very fast empirical prediction and rationalization of protein pK a values
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Comparison of multiple Amber force fields and development of improved protein backbone parameters
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QM/MM linear response method distinguishes ligand affinities for closely related metalloproteins
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Very fast prediction and rationalization of pKa values for protein–ligand complexes
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Multiple‐site titration and molecular modeling: Two rapid methods for computing energies and forces for ionizable groups in proteins
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The interpretation of protein structures: Estimation of static accessibility
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Novel 3-aminopyrazole inhibitors of MK-2 discovered by scaffold hopping strategy
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