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Alchemical free energy simulations for biological complexes: powerful but temperamental ...
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- Journal of Molecular Recognition, 2010, v. 23, n. 2, p. 117, doi. 10.1002/jmr.980
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- Article
Sampling the Conformational Energy Landscape of a Hyperthermophilic Protein by Engineering Key Substitutions.
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- Molecular Biology & Evolution, 2012, v. 29, n. 6, p. 1683, doi. 10.1093/molbev/mss015
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- Article
New Unsymmetrically Substituted Benzothiadiazole-Based Luminophores: Synthesis, Optical, Electrochemical Studies, Charge Transport, and Electroluminescent Characteristics.
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- Molecules, 2021, v. 26, n. 24, p. 7596, doi. 10.3390/molecules26247596
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Effect of Cp‐Ligand Methylation on Rhodium(III)‐Catalyzed Annulations of Aromatic Carboxylic Acids with Alkynes: Synthesis of Isocoumarins and PAHs for Organic Light‐Emitting Devices.
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- ChemPlusChem, 2020, v. 85, n. 2, p. 334, doi. 10.1002/cplu.202000048
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Photoconduction and Electroluminescence of Copper (II) Protoporphyrin and Chlorin Cu-C-e6.
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- International Journal of Molecular Sciences, 2023, v. 24, n. 4, p. 3178, doi. 10.3390/ijms24043178
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Copper(II) Etioporphyrinate as a Promising Photoluminescent and Electroluminescent Temperature Sensor.
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- International Journal of Molecular Sciences, 2022, v. 23, n. 18, p. N.PAG, doi. 10.3390/ijms231810961
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Photochemical and Molecular Dynamics Studies of Halide Binding in Flavoenzyme Glucose Oxidase.
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- ChemBioChem, 2022, v. 23, n. 19, p. 1, doi. 10.1002/cbic.202200227
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- Article
Catalytic Mechanism of Fatty Acid Photodecarboxylase: On the Detection and Stability of the Initial Carbonyloxy Radical Intermediate.
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- Angewandte Chemie International Edition, 2024, v. 63, n. 19, p. 1, doi. 10.1002/anie.202401376
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- Article
A Molecular Mechanics Model for Flavins.
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- Journal of Computational Chemistry, 2019, v. 40, n. 32, p. 2834, doi. 10.1002/jcc.26061
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Combining the polarizable Drude force field with a continuum electrostatic Poisson–Boltzmann implicit solvation model.
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- Journal of Computational Chemistry, 2018, v. 39, n. 22, p. 1707, doi. 10.1002/jcc.25345
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Additive CHARMM Force Field for Naturally Occurring Modified Ribonucleotides.
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- Journal of Computational Chemistry, 2016, v. 37, n. 9/10, p. 896, doi. 10.1002/jcc.24307
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- Article
An atomistic model for simulations of nilotinib and nilotinib/kinase binding.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 747, doi. 10.1007/s00214-011-0931-y
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A molecular mechanics model for imatinib and imatinib:kinase binding.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1550, doi. 10.1002/jcc.21442
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Molecular mechanics models for tetracycline analogs.
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- Journal of Computational Chemistry, 2009, v. 30, n. 2, p. 243, doi. 10.1002/jcc.21040
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- Article
The tetracycline: Mg<sup>2+</sup> complex: A molecular mechanics force field.
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- Journal of Computational Chemistry, 2006, v. 27, n. 13, p. 1517, doi. 10.1002/jcc.20453
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- Article
Insights into molecular plasticity in protein complexes from Trm9-Trm112 tRNA modifying enzyme crystal structure.
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- Nucleic Acids Research, 2015, v. 43, n. 22, p. 10989, doi. 10.1093/nar/gkv1009
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- Article
Identification of a second GTP-bound magnesium ion in archaeal initiation factor 2.
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- Nucleic Acids Research, 2015, v. 43, n. 5, p. 2946, doi. 10.1093/nar/gkv053
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Protonation Patterns in Tetracycline:Tet Repressor Recognition: Simulations and Experiments.
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- ChemBioChem, 2007, v. 8, n. 6, p. 675, doi. 10.1002/cbic.200600535
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- Article
Catalytic Mechanism of Fatty Acid Photodecarboxylase: On the Detection and Stability of the Initial Carbonyloxy Radical Intermediate.
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- Angewandte Chemie, 2024, v. 136, n. 19, p. 1, doi. 10.1002/ange.202401376
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- Article
Charge Carrier Mobility in Poly(N,N′-bis-4-butylphenyl-N,N′-bisphenyl)benzidine Composites with Electron Acceptor Molecules.
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- Polymers (20734360), 2024, v. 16, n. 5, p. 570, doi. 10.3390/polym16050570
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- Article