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Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation
Lenselink, et al. ACS Omega, 2016, 1, 293-304- Publication
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On the Role of Crystal Packing Forces in Determining Protein Sidechain Conformations
Jacobson, et al. J. Mol. Biol., 2002, 320, 597-608- Publication
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Accurate Prediction of the Relative Potencies of Members of a Series of Kinase Inhibitors Using Molecular Docking and MM-GBSA Scoring
Lyne, et al. J. Med. Chem., 2006, 49, 4805-4808- Publication
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First-Shell Solvation of Ion Pairs: Correction of Systematic Errors in Implicit Solvent Models
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Computational Modeling of the Catalytic Reaction in Triosephosphate Isomerase
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A Hierarchical Approach to All-Atom Protein Loop Prediction
Jacobson, et al. Proteins: Structure, Function and Bioinformatics, 2004, 55, 351-367- Publication
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Conformational flexibility, internal hydrogen bonding, and passive membrane permeability: Successful in silico prediction of the relative permeabilities of cyclic peptides
Rezai, et al. J. Am. Chem. Soc, 2006, 128, 14073-14080- Publication
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Force Field Validation Using Protein Side Chain Prediction
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Complete Protein Structure Determination Using Backbone Residual Dipolar Couplings and Sidechain Rotamer Predication
Andrec, et al. J. of Structural and Functional Genomics, 2002, 2, 103-111- Publication
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The dual functions of the extreme N-terminus of TDP-43 in regulating its biological activity and inclusion formation
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Applying physics-based scoring to calculate free energies of binding for single amino acid mutations in protein-protein complexes
Beard, et al. PLoS ONE, 2013, 8(12), e82849- Publication
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Antibody Structure Determination Using a Combination of Homology Modeling, Energy-Based Refinement, and Loop Prediction
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