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Structure-based virtual screening workflow to identify antivirals targeting HIV-1 capsid.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 3, p. 193, doi. 10.1007/s10822-022-00446-5
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- Article
The AutoDock suite at 30.
- Published in:
- Protein Science: A Publication of the Protein Society, 2021, v. 30, n. 1, p. 31, doi. 10.1002/pro.3934
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- Article
Automated docking of flexible ligands: Applications of autodock.
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- Journal of Molecular Recognition, 1996, v. 9, n. 1, p. 1, doi. 10.1002/(SICI)1099-1352(199601)9:1<1::AID-JMR241>3.0.CO;2-6
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- Article
Rediocides A and G as Potential Antitoxins Against Cobra Venom.
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- Chemistry & Biodiversity, 2009, v. 6, n. 9, p. 1404, doi. 10.1002/cbdv.200800204
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- Article
Lattice modeling: Accuracy of energy calculations.
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- Journal of Computational Chemistry, 1996, v. 17, n. 8, p. 1025, doi. 10.1002/(SICI)1096-987X(199606)17:8<1025::AID-JCC11>3.0.CO;2-D
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- Article
1,2,3-Triazole as a Peptide Surrogate in the Rapid Synthesis of HIV-1 Protease Inhibitors.
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- ChemBioChem, 2005, v. 6, n. 7, p. 1167, doi. 10.1002/cbic.200500101
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- Article
Cover Picture: 1,2,3-Triazole as a Peptide Surrogate in the Rapid Synthesis of HIV-1 Protease Inhibitors (ChemBioChem 7/2005).
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- ChemBioChem, 2005, v. 6, n. 7, p. 1137, doi. 10.1002/cbic.200590021
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- Article
Rapid Diversity-Oriented Synthesis in Microtiter Plates for In Situ Screening of HIV Protease Inhibitors.
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- ChemBioChem, 2003, v. 4, n. 11, p. 1246, doi. 10.1002/cbic.200300724
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- Article
Automated docking of ligands to an artificial active site: augmenting crystallographic analysis with computer modeling.
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- Journal of Computer-Aided Molecular Design, 2003, v. 17, n. 8, p. 525, doi. 10.1023/B:JCAM.0000004604.87558.02
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- Article
Richard Lerner's Bioinspiration: Biomolecular Visualization and Modeling at Scripps Research.
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- Israel Journal of Chemistry, 2023, v. 63, n. 10, p. 1, doi. 10.1002/ijch.202300055
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- Article
Inhibitors of HIV-1 Protease by Using In Situ Click ChemistryWe thank the National Institute of General Medical Sciences, the National Institutes of Health (GM048870), the Skaggs Institute for Chemical Biology, and the W. M. Keck Foundation (K.B.S.) for financial support.
- Published in:
- Angewandte Chemie International Edition, 2006, v. 45, n. 9, p. 1435, doi. 10.1002/anie.200502161
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- Article
Integrative modeling of the HIV-1 ribonucleoprotein complex.
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- PLoS Computational Biology, 2019, v. 15, n. 6, p. 1, doi. 10.1371/journal.pcbi.1007150
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- Article
Transmembrane α-helices in the gap junction membrane channel: Systematic search of packing models based on the pair potential function.
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- Microscopy Research & Technique, 2001, v. 52, n. 3, p. 344, doi. 10.1002/1097-0029(20010201)52:3<344::AID-JEMT1018>3.0.CO;2-4
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- Article
Molecular dynamics simulations and functional characterization of the interactions of the PAR2 ectodomain with factor VIIa.
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- Proteins, 2009, v. 77, n. 3, p. 559, doi. 10.1002/prot.22468
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- Article
Shape complementarity of protein-protein complexes at multiple resolutions.
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- Proteins, 2009, v. 75, n. 2, p. 453, doi. 10.1002/prot.22256
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- Article
Automated prediction of ligand-binding sites in proteins.
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- Proteins, 2008, v. 70, n. 4, p. 1506, doi. 10.1002/prot.21645
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- Article
The tissue factor/factor VIIa/factor Xa complex: A model built by docking and site-directed mutagenesis.
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- Proteins, 2003, v. 53, n. 3, p. 640, doi. 10.1002/prot.10445
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- Article
Inhibitors of HIV-1 Protease by Using In Situ Click ChemistryWe thank the National Institute of General Medical Sciences, the National Institutes of Health (GM048870), the Skaggs Institute for Chemical Biology, and the W. M. Keck Foundation (K.B.S.) for financial support.
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- Angewandte Chemie, 2006, v. 118, n. 9, p. 1463, doi. 10.1002/ange.200502161
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- Article
Crystallographic Fragment-Based Drug Discovery: Use of a Brominated Fragment Library Targeting HIV Protease.
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- Chemical Biology & Drug Design, 2014, v. 83, n. 2, p. 141, doi. 10.1111/cbdd.12227
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- Article
Fragment-Based Screen against HIV Protease.
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- Chemical Biology & Drug Design, 2010, v. 75, n. 3, p. 257, doi. 10.1111/j.1747-0285.2009.00943.x
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- Article
cellPACK: a virtual mesoscope to model and visualize structural systems biology.
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- Nature Methods, 2015, v. 12, n. 1, p. 85, doi. 10.1038/nmeth.3204
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Visualization of macromolecular structures.
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- Nature Methods, 2010, v. 7, n. 3s, p. S42, doi. 10.1038/nmeth.1427
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Visualizing biological data—now and in the future.
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- 2010
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- Publication type:
- Opinion
Reduced surface: An efficient way to compute molecular surfaces.
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- Biopolymers, 1996, v. 38, n. 3, p. 305, doi. 10.1002/(SICI)1097-0282(199603)38:3<305::AID-BIP4>3.0.CO;2-Y
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- Article
Approximation and characterization of molecular surfaces.
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- Biopolymers, 1993, v. 33, n. 2, p. 219, doi. 10.1002/bip.360330204
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Shape analysis of molecular surfaces.
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- Biopolymers, 1993, v. 33, n. 2, p. 231, doi. 10.1002/bip.360330205
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- Article
Self-assembly gets physical.
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- Nature Nanotechnology, 2015, v. 10, n. 8, p. 728, doi. 10.1038/nnano.2015.172
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- Article
Covalent docking using autodock: Two-point attractor and flexible side chain methods.
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- Protein Science: A Publication of the Protein Society, 2016, v. 25, n. 1, p. 295, doi. 10.1002/pro.2733
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- Article
Structural mapping of CD134 residues critical for interaction with feline immunodeficiency virus.
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- Nature Structural & Molecular Biology, 2005, v. 12, n. 1, p. 60, doi. 10.1038/nsmb872
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- Article
Integrative structural modelling and visualisation of a cellular organelle.
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- QRB Discovery, 2022, v. 3, p. 1, doi. 10.1017/qrd.2022.10
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- Article
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading.
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- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 455, doi. 10.1002/jcc.21334
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- Article
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility.
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- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2785, doi. 10.1002/jcc.21256
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- Article
Empirical entropic contributions in computational docking: Evaluation in APS reductase complexes.
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- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1753, doi. 10.1002/jcc.20936
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- Article
A semiempirical free energy force field with charge-based desolvation.
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- Journal of Computational Chemistry, 2007, v. 28, n. 6, p. 1145, doi. 10.1002/jcc.20634
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- Article
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function.
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- Journal of Computational Chemistry, 1998, v. 19, n. 14, p. 1639, doi. 10.1002/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B
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- Article
Inhibition of phosphorylcholine binding to antibodies using synthetic peptides.
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- Nature, 1987, v. 325, n. 6100, p. 168, doi. 10.1038/325168a0
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- Article
Mobility and evolutionary variability factors in protein antigenicity (reply).
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- Nature, 1985, v. 317, n. 6032, p. 90, doi. 10.1038/317090b0
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- Article
The reactivity of anti-peptide antibodies is a function of the atomic mobility of sites in a protein.
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- Nature, 1984, v. 312, n. 5990, p. 127, doi. 10.1038/312127a0
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- Article
Model of the αLβ2 integrin I-domain/ICAM-1 DI interface suggests that subtle changes in loop orientation determine ligand specificity.
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- Proteins, 2002, v. 48, n. 2, p. 151, doi. 10.1002/prot.10134
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- Article
Evolutionary analysis of HIV-1 protease inhibitors: Methods for design of inhibitors that evade resistance.
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- Proteins, 2002, v. 48, n. 1, p. 63, doi. 10.1002/prot.10130
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- Article
Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock.
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- Proteins, 2002, v. 46, n. 1, p. 34, doi. 10.1002/prot.10028
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- Article
Analysis of a data set of paired uncomplexed protein structures: New metrics for side-chain flexibility and model evaluation.
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- Proteins, 2001, v. 43, n. 3, p. 271, doi. 10.1002/prot.1038
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- Article
Structural studies of FIV and HIV-1 proteases complexed with an efficient inhibitor of FIV protease.
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- Proteins, 2000, v. 38, n. 1, p. 29, doi. 10.1002/(SICI)1097-0134(20000101)38:1<29::AID-PROT4>3.0.CO;2-N
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- Publication type:
- Article
Modelling of Factor Xa-inhibitor complexes: a computational flexible docking approach.
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- Proteins, 1999, v. 34, n. 2, p. 173, doi. 10.1002/(SICI)1097-0134(19990201)34:2<173::AID-PROT3>3.0.CO;2-F
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- Article
Building self-avoiding lattice models of proteins using a self-consistent field optimization.
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- Proteins, 1996, v. 26, n. 1, p. 1, doi. 10.1002/(SICI)1097-0134(199609)26:1<1::AID-PROT1>3.0.CO;2-M
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- Publication type:
- Article
Adjusting potential energy functions for lattice models of chain molecules.
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- Proteins, 1996, v. 25, n. 3, p. 379, doi. 10.1002/(SICI)1097-0134(199607)25:3<379::AID-PROT9>3.0.CO;2-A
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- Article
Automated docking in crystallography: Analysis of the substrates of aconitase.
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- Proteins, 1993, v. 17, n. 1, p. 1, doi. 10.1002/prot.340170104
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- Article
Automated docking of substrates to proteins by simulated annealing.
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- Proteins, 1990, v. 8, n. 3, p. 195, doi. 10.1002/prot.340080302
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- Publication type:
- Article
AutoDockFR: Advances in Protein-Ligand Docking with Explicitly Specified Binding Site Flexibility.
- Published in:
- PLoS Computational Biology, 2015, v. 11, n. 12, p. 1, doi. 10.1371/journal.pcbi.1004586
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- Article