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The Aminotriazole Antagonist Cmpd‐1 Stabilises a Distinct Inactive State of the Adenosine 2A Receptor.
- Published in:
- Angewandte Chemie, 2019, v. 131, n. 28, p. 9499, doi. 10.1002/ange.201902852
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- Article
Machine learning coarse-grained potentials of protein thermodynamics.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-41343-1
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- Article
Binding Kinetics in Drug Discovery.
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- Molecular Informatics, 2016, v. 35, n. 6/7, p. 216, doi. 10.1002/minf.201501018
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- Article
Author Correction: Dopamine D3 receptor antagonist reveals a cryptic pocket in aminergic GPCRs.
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- 2019
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- Correction Notice
Kinetic modulation of a disordered protein domain by phosphorylation.
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- Nature Communications, 2014, v. 5, n. 10, p. 5272, doi. 10.1038/ncomms6272
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- Article
PromptSMILES: prompting for scaffold decoration and fragment linking in chemical language models.
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- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00866-5
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- Article
Membrane lipids are key modulators of the endocannabinoid-hydrolase FAAH.
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- Biochemical Journal, 2014, v. 457, n. 3, p. 463, doi. 10.1042/BJ20130960
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- Article
The Aminotriazole Antagonist Cmpd‐1 Stabilises a Distinct Inactive State of the Adenosine 2A Receptor.
- Published in:
- Angewandte Chemie International Edition, 2019, v. 58, n. 28, p. 9399, doi. 10.1002/anie.201902852
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- Publication type:
- Article
Induced Effects of Sodium Ions on Dopaminergic G-Protein Coupled Receptors.
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- PLoS Computational Biology, 2010, v. 6, n. 8, p. 1, doi. 10.1371/journal.pcbi.1000884
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- Article
PlayMolecule BindScope: large scale CNN-based virtual screening on the web.
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- Bioinformatics, 2019, v. 35, n. 7, p. 1237, doi. 10.1093/bioinformatics/bty758
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- Article
LigVoxel: inpainting binding pockets using 3D-convolutional neural networks.
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- Bioinformatics, 2019, v. 35, n. 2, p. 243, doi. 10.1093/bioinformatics/bty583
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- Article
Characterization of partially ordered states in the intrinsically disordered N-terminal domain of p53 using millisecond molecular dynamics simulations.
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- Scientific Reports, 2020, v. 10, n. 1, p. 1, doi. 10.1038/s41598-020-69322-2
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- Article
Author Correction: The endocannabinoid hydrolase FAAH is an allosteric enzyme.
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- 2020
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- Correction Notice
The endocannabinoid hydrolase FAAH is an allosteric enzyme.
- Published in:
- Scientific Reports, 2020, v. 10, n. 1, p. 1, doi. 10.1038/s41598-020-59120-1
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- Article
Reconstruction of apo A2A receptor activation pathways reveal ligand-competent intermediates and state-dependent cholesterol hotspots.
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- Scientific Reports, 2019, v. 9, n. 1, p. N.PAG, doi. 10.1038/s41598-019-50752-6
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- Article
Structure based virtual screening: Fast and slow.
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- WIREs: Computational Molecular Science, 2022, v. 12, n. 2, p. 1, doi. 10.1002/wcms.1544
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- Article
A survey of computational molecular science using graphics processing units.
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- WIREs: Computational Molecular Science, 2012, v. 2, n. 5, p. 734, doi. 10.1002/wcms.1101
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- Article
Membrane-Sensitive Conformational States of Helix 8 in the Metabotropic Glu2 Receptor, a Class C GPCR.
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- PLoS ONE, 2012, v. 7, n. 8, p. 1, doi. 10.1371/journal.pone.0042023
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- Article
Dopamine D3 receptor antagonist reveals a cryptic pocket in aminergic GPCRs.
- Published in:
- Scientific Reports, 2018, v. 8, n. 1, p. N.PAG, doi. 10.1038/s41598-018-19345-7
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- Publication type:
- Article
Multibody cofactor and substrate molecular recognition in the myo-inositol monophosphatase enzyme.
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- Scientific Reports, 2016, p. 30275, doi. 10.1038/srep30275
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- Article
The pathway of ligand entry from the membrane bilayer to a lipid G protein-coupled receptor.
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- Scientific Reports, 2016, p. 22639, doi. 10.1038/srep22639
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- Article
The Role of Hydrophobic Nodes in the Dynamics of Class A β-Lactamases.
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- Frontiers in Microbiology, 2021, v. 12, p. 1, doi. 10.3389/fmicb.2021.720991
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- Article
Explicit solvent dynamics and energetics of HIV-1 protease flap opening and closing.
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- Proteins, 2010, v. 78, n. 14, p. 2873, doi. 10.1002/prot.22806
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- Article
Insights from the energetics of water binding at the domain-ligand interface of the Src SH2 domain.
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- Proteins, 2008, v. 72, n. 4, p. 1290, doi. 10.1002/prot.22027
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- Article
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials.
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- Scientific Data, 2023, v. 10, n. 1, p. 1, doi. 10.1038/s41597-022-01882-6
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- Article
Author Correction: Characterization of partially ordered states in the intrinsically disordered N-terminal domain of p53 using millisecond molecular dynamics simulations.
- Published in:
- 2020
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- Publication type:
- Correction Notice
Amyloid-dependent triosephosphate isomerase nitrotyrosination induces glycation and tau fibrillation.
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- Brain: A Journal of Neurology, 2009, v. 132, n. 5, p. 1335, doi. 10.1093/brain/awp023
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- Article
PURA syndrome-causing mutations impair PUR-domain integrity and affect P-body association.
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- eLife, 2024, p. 1, doi. 10.7554/eLife.93561
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- Article
A COUPLED MOLECULAR-CONTINUUM HYBRID MODEL FOR THE SIMULATION OF MACROMOLECULAR DYNAMICS.
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- International Journal of Modern Physics C: Computational Physics & Physical Computation, 2007, v. 18, n. 4, p. 520, doi. 10.1142/S0129183107010759
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- Article