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Structural mechanism of a drug-binding process involving a large conformational change of the protein target.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-36956-5
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Quantum chemical benchmark databases of gold-standard dimer interaction energies.
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- Scientific Data, 2021, v. 8, n. 1, p. 1, doi. 10.1038/s41597-021-00833-x
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Structural basis for ALK2/BMPR2 receptor complex signaling through kinase domain oligomerization.
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- Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-25248-5
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- Article
Structural analysis of the EGFR/HER3 heterodimer reveals the molecular basis for activating HER3 mutations.
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- Science Signaling, 2014, v. 7, n. 354, p. 1, doi. 10.1126/scisignal.2005786
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Molecular basis for pseudokinase-dependent autoinhibition of JAK2 tyrosine kinase.
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- Nature Structural & Molecular Biology, 2014, v. 21, n. 7, p. 579, doi. 10.1038/nsmb.2849
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Crystal structures of the JAK2 pseudokinase domain and the pathogenic mutant V617F.
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- Nature Structural & Molecular Biology, 2012, v. 19, n. 8, p. 754, doi. 10.1038/nsmb.2348
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- Article
Crystal structures of two human vitronectin, urokinase and urokinase receptor complexes.
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- Nature Structural & Molecular Biology, 2008, v. 15, n. 4, p. 422, doi. 10.1038/nsmb.1404
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- Article
Evaluating the Effects of Cutoffs and Treatment of Long-range Electrostatics in Protein Folding Simulations.
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- PLoS ONE, 2012, v. 7, n. 6, p. 1, doi. 10.1371/journal.pone.0039918
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Systematic Validation of Protein Force Fields against Experimental Data.
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- PLoS ONE, 2012, v. 7, n. 2, p. 1, doi. 10.1371/journal.pone.0032131
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- Article
Key mutations stabilize antigen-binding conformation during affinity maturation of a broadly neutralizing influenza antibody lineage.
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- Proteins, 2015, v. 83, n. 4, p. 771, doi. 10.1002/prot.24745
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Refinement of protein structure homology models via long, all-atom molecular dynamics simulations.
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- Proteins, 2012, v. 80, n. 8, p. 2071, doi. 10.1002/prot.24098
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- Article
Improved side-chain torsion potentials for the Amber ff99SB protein force field.
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- Proteins, 2010, v. 78, n. 8, p. 1950, doi. 10.1002/prot.22711
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- Article
A hierarchical approach to all-atom protein loop prediction.
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- Proteins, 2004, v. 55, n. 2, p. 351, doi. 10.1002/prot.10613
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- Article
The architecture of EGFR’s basal complexes reveals autoinhibition mechanisms in dimers and oligomers.
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- Nature Communications, 2018, v. 9, n. 1, p. 1, doi. 10.1038/s41467-018-06632-0
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- Article
How does a small molecule bind at a cryptic binding site?
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- PLoS Computational Biology, 2022, v. 18, n. 3, p. 1, doi. 10.1371/journal.pcbi.1009817
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- Article
Structure and function of an irreversible agonist-β<sub>2</sub> adrenoceptor complex.
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- Nature, 2011, v. 469, n. 7329, p. 236, doi. 10.1038/nature09665
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- Article
Membrane Interaction of Bound Ligands Contributes to the Negative Binding Cooperativity of the EGF Receptor.
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- PLoS Computational Biology, 2014, v. 10, n. 7, p. 1, doi. 10.1371/journal.pcbi.1003742
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- Article
Analysis of method-comparison data.
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- Ophthalmic & Physiological Optics, 1994, v. 14, n. 1, p. 92, doi. 10.1111/j.1475-1313.1994.tb00566.x
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- Article
The Ives visual acuity test object: a reappraisal.
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- Ophthalmic & Physiological Optics, 1990, v. 10, n. 1, p. 90, doi. 10.1111/j.1475-1313.1990.tb01113.x
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- Article
EGFR oligomerization organizes kinase-active dimers into competent signalling platforms.
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- Nature Communications, 2016, v. 7, n. 10, p. 13307, doi. 10.1038/ncomms13307
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- Article
A dynamically coupled allosteric network underlies binding cooperativity in Src kinase.
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- Nature Communications, 2015, v. 6, n. 1, p. 5939, doi. 10.1038/ncomms6939
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PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results.
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- Journal of Computer-Aided Molecular Design, 2006, v. 20, n. 10/11, p. 647, doi. 10.1007/s10822-006-9087-6
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- Article
Structural basis for modulation of a G-protein-coupled receptor by allosteric drugs.
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- Nature, 2013, v. 503, n. 7475, p. 295, doi. 10.1038/nature12595
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- Article
High-resolution crystal structure of human protease-activated receptor 1.
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- Nature, 2012, v. 492, n. 7429, p. 387, doi. 10.1038/nature11701
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Structure and dynamics of the M3 muscarinic acetylcholine receptor.
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- Nature, 2012, v. 482, n. 7386, p. 552, doi. 10.1038/nature10867
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- Article
A fast, scalable method for the parallel evaluation of distance-limited pairwise particle interactions.
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- Journal of Computational Chemistry, 2005, v. 26, n. 13, p. 1318, doi. 10.1002/jcc.20267
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- Article
Suppressing Kv1.3 Ion Channel Activity with a Novel Small Molecule Inhibitor Ameliorates Inflammation in a Humanised Mouse Model of Ulcerative Colitis.
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- Journal of Crohn's & Colitis, 2021, v. 15, n. 11, p. 1943, doi. 10.1093/ecco-jcc/jjab078
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- Article
Assessment of the utility of contact-based restraints in accelerating the prediction of protein structure using molecular dynamics simulations.
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- Protein Science: A Publication of the Protein Society, 2016, v. 25, n. 1, p. 19, doi. 10.1002/pro.2770
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- Article