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Benchmarking ensemble docking methods in D3R Grand Challenge 4.
- Published in:
- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 2, p. 87, doi. 10.1007/s10822-021-00433-2
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- Publication type:
- Article
D3R grand challenge 4: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energies.
- Published in:
- Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 2, p. 99, doi. 10.1007/s10822-020-00289-y
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- Publication type:
- Article
Drug Design Data Resource, Grand Challenge 4, second of two issues.
- Published in:
- 2020
- By:
- Publication type:
- Editorial
D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings.
- Published in:
- Journal of Computer-Aided Molecular Design, 2019, v. 33, n. 1, p. 1, doi. 10.1007/s10822-018-0180-4
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- Publication type:
- Article
D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
- Published in:
- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 1, p. 1, doi. 10.1007/s10822-017-0088-4
- By:
- Publication type:
- Article
An improved relaxed complex scheme for receptor flexibility in computer-aided drug design.
- Published in:
- Journal of Computer-Aided Molecular Design, 2008, v. 22, n. 9, p. 693, doi. 10.1007/s10822-007-9159-2
- By:
- Publication type:
- Article
Pyrimidine Triones as Potential Activators of p53 Mutants.
- Published in:
- Biomolecules (2218-273X), 2024, v. 14, n. 8, p. 967, doi. 10.3390/biom14080967
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- Publication type:
- Article
Examining the Effect of Charged Lipids on Mitochondrial Outer Membrane Dynamics Using Atomistic Simulations.
- Published in:
- Biomolecules (2218-273X), 2022, v. 12, n. 2, p. 183, doi. 10.3390/biom12020183
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- Publication type:
- Article
RNA Metabolism Guided by RNA Modifications: The Role of SMUG1 in rRNA Quality Control.
- Published in:
- Biomolecules (2218-273X), 2021, v. 11, n. 1, p. 76, doi. 10.3390/biom11010076
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- Publication type:
- Article
RNA Editing TUTase 1: structural foundation of substrate recognition, complex interactions and drug targeting.
- Published in:
- Nucleic Acids Research, 2016, v. 44, n. 22, p. 10862, doi. 10.1093/nar/gkw917
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- Publication type:
- Article
A novel high-throughput activity assay for the Trypanosoma brucei editosome enzyme REL1 and other RNA ligases.
- Published in:
- Nucleic Acids Research, 2016, v. 44, n. 3, p. 1, doi. 10.1093/nar/gkv938
- By:
- Publication type:
- Article
Molecular Docking of Broad-Spectrum Antibodies on Hemagglutinins of Influenza A Virus.
- Published in:
- Evolutionary Bioinformatics, 2019, v. 15, p. N.PAG, doi. 10.1177/1176934319876938
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- Publication type:
- Article
Molecular Docking of Broad-Spectrum Antibodies on Hemagglutinins of Influenza A Virus.
- Published in:
- Evolutionary Bioinformatics, 2019, v. 15, p. N.PAG, doi. 10.1177/1176934319876938
- By:
- Publication type:
- Article
Molecular Docking of Broad-Spectrum Antibodies on Hemagglutinins of Influenza A Virus.
- Published in:
- Evolutionary Bioinformatics, 2019, p. 1, doi. 10.1177/1176934319876938
- By:
- Publication type:
- Article
Structural Characterization of a Minimal Antibody against Human APOBEC3B.
- Published in:
- Viruses (1999-4915), 2021, v. 13, n. 4, p. 663, doi. 10.3390/v13040663
- By:
- Publication type:
- Article
Ensemble-Based Computational Approach Discriminates Functional Activity of p53 Cancer and Rescue Mutants.
- Published in:
- PLoS Computational Biology, 2011, v. 7, n. 10, p. 1, doi. 10.1371/journal.pcbi.1002238
- By:
- Publication type:
- Article
A Multidimensional Strategy to Detect Polypharmacological Targets in the Absence of Structural and Sequence Homology.
- Published in:
- PLoS Computational Biology, 2010, v. 6, n. 1, p. 1, doi. 10.1371/journal.pcbi.1000648
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- Publication type:
- Article
Computational identification of a transiently open L1/S3 pocket for reactivation of mutant p53.
- Published in:
- Nature Communications, 2013, v. 4, n. 1, p. 1407, doi. 10.1038/ncomms2361
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- Publication type:
- Article
A demonstration of modularity, reuse, reproducibility, portability and scalability for modeling and simulation of cardiac electrophysiology using Kepler Workflows.
- Published in:
- PLoS Computational Biology, 2019, v. 15, n. 3, p. 1, doi. 10.1371/journal.pcbi.1006856
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- Publication type:
- Article
OCRE Domains of Splicing Factors RBM5 and RBM10: Tyrosine Ring‐Flip Frequencies Determined by Integrated Use of <sup>1</sup>H NMR Spectroscopy and Molecular Dynamics Simulations.
- Published in:
- ChemBioChem, 2021, v. 22, n. 3, p. 565, doi. 10.1002/cbic.202000517
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- Publication type:
- Article
Multistructural hot spot characterization with FTProd.
- Published in:
- Bioinformatics, 2013, v. 29, n. 3, p. 393, doi. 10.1093/bioinformatics/bts689
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- Publication type:
- Article
Active site plasticity and possible modes of chemical inhibition of the human DNA deaminase APOBEC3B.
- Published in:
- FASEB Bioadvances, 2020, v. 2, n. 1, p. 49, doi. 10.1096/fba.2019-00068
- By:
- Publication type:
- Article
Incorporation of sensing modalities into de novo designed fluorescence-activating proteins.
- Published in:
- Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-020-18911-w
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- Publication type:
- Article
Brownian dynamics simulations of biomolecular diffusional association processes.
- Published in:
- WIREs: Computational Molecular Science, 2023, v. 13, n. 3, p. 1, doi. 10.1002/wcms.1649
- By:
- Publication type:
- Article
Disease-related mutations in PI3Kg disrupt regulatory C-terminal dynamics and reveal a path to selective inhibitors.
- Published in:
- eLife, 2021, p. 1, doi. 10.7554/eLife.64691
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- Publication type:
- Article
Allostery through the computational microscope: cAMP activation of a canonical signalling domain.
- Published in:
- Nature Communications, 2015, v. 6, n. 7, p. 7588, doi. 10.1038/ncomms8588
- By:
- Publication type:
- Article
Novel Naphthalene-Based Inhibitors of Trypanosoma brucei RNA Editing Ligase 1.
- Published in:
- PLoS Neglected Tropical Diseases, 2010, v. 4, n. 8, p. 1, doi. 10.1371/journal.pntd.0000803
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- Publication type:
- Article
Novel Naphthalene-Based Inhibitors of Trypanosoma brucei RNA Editing Ligase 1.
- Published in:
- PLoS Neglected Tropical Diseases, 2010, v. 4, n. 8, p. 1, doi. 10.1371/journal.pntd.0000803
- By:
- Publication type:
- Article
A 3-Dimensional Trimeric β-Barrel Model for <i>Chlamydia</i> MOMP Contains Conserved and Novel Elements of Gram-Negative Bacterial Porins.
- Published in:
- PLoS ONE, 2013, v. 8, n. 7, p. 1, doi. 10.1371/journal.pone.0068934
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- Publication type:
- Article
Structural Characterisation of Tpx from Yersinia pseudotuberculosis Reveals Insights into the Binding of Salicylidene Acylhydrazide Compounds.
- Published in:
- PLoS ONE, 2012, v. 7, n. 2, p. 1, doi. 10.1371/journal.pone.0032217
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- Publication type:
- Article
Biochemical, Structural and Molecular Dynamics Analyses of the Potential Virulence Factor RipA from Yersinia pestis.
- Published in:
- PLoS ONE, 2011, v. 6, n. 9, p. 1, doi. 10.1371/journal.pone.0025084
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- Publication type:
- Article
ENRI: A tool for selecting structure-based virtual screening target conformations.
- Published in:
- Chemical Biology & Drug Design, 2017, v. 89, n. 5, p. 762, doi. 10.1111/cbdd.12900
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- Publication type:
- Article
Machine-Learning Techniques Applied to Antibacterial Drug Discovery.
- Published in:
- Chemical Biology & Drug Design, 2015, v. 85, n. 1, p. 14, doi. 10.1111/cbdd.12423
- By:
- Publication type:
- Article
Computer-Aided Discovery of Trypanosoma brucei RNA-Editing Terminal Uridylyl Transferase 2 Inhibitors.
- Published in:
- Chemical Biology & Drug Design, 2014, v. 84, n. 2, p. 131, doi. 10.1111/cbdd.12302
- By:
- Publication type:
- Article
Back to the Future: Can Physical Models of Passive Membrane Permeability Help Reduce Drug Candidate Attrition and Move Us Beyond QSPR?
- Published in:
- Chemical Biology & Drug Design, 2013, v. 81, n. 1, p. 61, doi. 10.1111/cbdd.12074
- By:
- Publication type:
- Article
AutoGrow: A Novel Algorithm for Protein Inhibitor Design.
- Published in:
- Chemical Biology & Drug Design, 2009, v. 73, n. 2, p. 168, doi. 10.1111/j.1747-0285.2008.00761.x
- By:
- Publication type:
- Article
Novel Druggable Hot Spots in Avian Influenza Neuraminidase H5N1 Revealed by Computational Solvent Mapping of a Reduced and Representative Receptor Ensemble.
- Published in:
- Chemical Biology & Drug Design, 2008, v. 71, n. 2, p. 106, doi. 10.1111/j.1747-0285.2007.00614.x
- By:
- Publication type:
- Article
Glycoproteomic landscape and structural dynamics of TIM family immune checkpoints enabled by mucinase SmE.
- Published in:
- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-41756-y
- By:
- Publication type:
- Article
WebChem Viewer: a tool for the easy dissemination of chemical and structural data sets.
- Published in:
- BMC Bioinformatics, 2014, v. 15, n. 1, p. 1, doi. 10.1186/1471-2105-15-159
- By:
- Publication type:
- Article
Simulation-driven design of stabilized SARS-CoV-2 spike S2 immunogens.
- Published in:
- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-50976-9
- By:
- Publication type:
- Article
A Comparative Study of the Structural Dynamics of Four Terminal Uridylyl Transferases.
- Published in:
- Genes, 2017, v. 8, n. 6, p. 166, doi. 10.3390/genes8060166
- By:
- Publication type:
- Article
3D mesh processing using GAMer 2 to enable reaction-diffusion simulations in realistic cellular geometries.
- Published in:
- PLoS Computational Biology, 2020, v. 16, n. 4, p. 1, doi. 10.1371/journal.pcbi.1007756
- By:
- Publication type:
- Article
Comparative chemical genomics reveal that the spiroindolone antimalarial KAE609 (Cipargamin) is a P-type ATPase inhibitor.
- Published in:
- Scientific Reports, 2016, p. 27806, doi. 10.1038/srep27806
- By:
- Publication type:
- Article
Comparative chemical genomics reveal that the spiroindolone antimalarial KAE609 (Cipargamin) is a P-type ATPase inhibitor.
- Published in:
- Scientific Reports, 2016, v. 6, n. 1, p. 1, doi. 10.1038/srep27806
- By:
- Publication type:
- Article
Bridging scales through multiscale modeling: a case study on protein kinase A.
- Published in:
- 2015
- By:
- Publication type:
- Case Study
LipidWrapper: An Algorithm for Generating Large-Scale Membrane Models of Arbitrary Geometry.
- Published in:
- PLoS Computational Biology, 2014, v. 10, n. 7, p. 1, doi. 10.1371/journal.pcbi.1003720
- By:
- Publication type:
- Article
Multiscale Estimation of Binding Kinetics Using Brownian Dynamics, Molecular Dynamics and Milestoning.
- Published in:
- PLoS Computational Biology, 2015, v. 11, n. 10, p. 1, doi. 10.1371/journal.pcbi.1004381
- By:
- Publication type:
- Article