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Mutations affecting the internal equilibrium of the reaction catalyzed by 6-aminohexanoate-dimer hydrolase.
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- FEBS Letters, 2016, v. 590, n. 18, p. 3133, doi. 10.1002/1873-3468.12354
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- Article
X‐ray crystallographic and mutational analysis of the NylC precursor: catalytic mechanism of autocleavage and substrate hydrolysis of nylon hydrolase.
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- FEBS Journal, 2023, v. 290, n. 13, p. 3400, doi. 10.1111/febs.16755
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- Article
Interplay between the Diradical Character and Third-Order Nonlinear Optical Properties in Fullerene Systems.
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- Chemistry - A European Journal, 2013, v. 19, n. 5, p. 1677, doi. 10.1002/chem.201203463
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- Article
Organocatalytic‐racemization reaction elucidation of aspartic acid by density functional theory.
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- Chirality, 2023, v. 35, n. 9, p. 645, doi. 10.1002/chir.23573
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- Article
N -Containing α-Mangostin Analogs via Smiles Rearrangement as the Promising Cytotoxic, Antitrypanosomal, and SARS-CoV-2 Main Protease Inhibitory Agents.
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- Molecules, 2023, v. 28, n. 3, p. 1104, doi. 10.3390/molecules28031104
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- Article
Lichen-Derived Diffractaic Acid Inhibited Dengue Virus Replication in a Cell-Based System.
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- Molecules, 2023, v. 28, n. 3, p. 974, doi. 10.3390/molecules28030974
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Semi-Synthesis of N -Aryl Amide Analogs of Piperine from Piper nigrum and Evaluation of Their Antitrypanosomal, Antimalarial, and Anti-SARS-CoV-2 Main Protease Activities.
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- Molecules, 2022, v. 27, n. 9, p. 2841, doi. 10.3390/molecules27092841
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Alkyne-Tagged Apigenin, a Chemical Tool to Navigate Potential Targets of Flavonoid Anti-Dengue Leads.
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- Molecules, 2021, v. 26, n. 22, p. 6967, doi. 10.3390/molecules26226967
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- Article
Computational Analysis Reveals a Critical Point Mutation in the N -Terminal Region of the Signaling Lymphocytic Activation Molecule Responsible for the Cross-Species Infection with Canine Distemper Virus.
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- Molecules, 2021, v. 26, n. 5, p. 1262, doi. 10.3390/molecules26051262
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- Article
Dibromopinocembrin and Dibromopinostrobin Are Potential Anti-Dengue Leads with Mild Animal Toxicity.
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- Molecules, 2020, v. 25, n. 18, p. 4154, doi. 10.3390/molecules25184154
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- Article
Target Identification Using Homopharma and Network-Based Methods for Predicting Compounds Against Dengue Virus-Infected Cells.
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- Molecules, 2020, v. 25, n. 8, p. 1883, doi. 10.3390/molecules25081883
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- Article
Structural Changes of the Trinuclear Copper Center in Bilirubin Oxidase upon Reduction.
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- Molecules, 2019, v. 24, n. 1, p. 76, doi. 10.3390/molecules24010076
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- Article
Pathological mutations promote proteolysis of mitochondrial tRNA-specific 2-thiouridylase 1 (MTU1) via mitochondrial caseinolytic peptidase (CLPP).
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- Nucleic Acids Research, 2024, v. 52, n. 3, p. 1341, doi. 10.1093/nar/gkad1197
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- Article
pyProGA—A PyMOL plugin for protein residue network analysis.
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- PLoS ONE, 2021, v. 16, n. 7, p. 1, doi. 10.1371/journal.pone.0255167
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- Article
Machine learning‐guided design of potent darunavir analogs targeting HIV‐1 proteases: A computational approach for antiretroviral drug discovery.
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- Journal of Computational Chemistry, 2024, v. 45, n. 13, p. 953, doi. 10.1002/jcc.27298
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- Article
Next generation quantum theory of atoms in molecules for the design of emitters exhibiting thermally activated delayed fluorescence with laser irradiation.
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- Journal of Computational Chemistry, 2022, v. 43, n. 3, p. 206, doi. 10.1002/jcc.26783
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- Article
Residue Folding Degree—Relationship to Secondary Structure Categories and Use as Collective Variable.
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- International Journal of Molecular Sciences, 2021, v. 22, n. 23, p. 13042, doi. 10.3390/ijms222313042
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- Article
Corrigendum: Chirality without Stereoisomers: Insight from the Helical Response of Bond Electrons.
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- ChemPhysChem, 2022, v. 23, n. 5, p. 1, doi. 10.1002/cphc.202200032
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- Article
Chirality without Stereoisomers: Insight from the Helical Response of Bond Electrons.
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- ChemPhysChem, 2021, v. 22, n. 19, p. 1989, doi. 10.1002/cphc.202100397
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- Article
Mechanistic Insight into Weak Base-Catalyzed Generation of Carbon Monoxide from Phenyl Formate and Its Application to Catalytic Carbonylation at Room Temperature without Use of External Carbon Monoxide Gas.
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- Advanced Synthesis & Catalysis, 2017, v. 359, n. 20, p. 3592, doi. 10.1002/adsc.201700751
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- Article
Efficient screening of protein-ligand complexes in lipid bilayers using LoCoMock score.
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- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 4, p. 217, doi. 10.1007/s10822-023-00502-8
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New assay method based on Raman spectroscopy for enzymes reacting with gaseous substrates.
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- Protein Science: A Publication of the Protein Society, 2019, v. 28, n. 3, p. 663, doi. 10.1002/pro.3569
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- Article
Quantal cumulant dynamics for real-time simulations of quantum many-body systems.
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- International Journal of Quantum Chemistry, 2015, v. 115, n. 5, p. 300, doi. 10.1002/qua.24820
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- Article
A density functional study on the p K<sub>a</sub> of small polyprotic molecules.
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- International Journal of Quantum Chemistry, 2014, v. 114, n. 17, p. 1128, doi. 10.1002/qua.24631
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- Article
Antidot effects on the open-shell characters and second hyperpolarizabilities of rectangular graphene nanoflakes.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 605, doi. 10.1002/qua.24089
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- Article
Comparative study of diradical characters and third-order nonlinear optical properties of linear/cyclic acenes versus phenylenes.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 592, doi. 10.1002/qua.24032
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- Article
Diradicalology in third-order nonlinear optical systems: Second hyperpolarizabilities of acetylene-linked phenalenyl-based superpolyenes.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 585, doi. 10.1002/qua.24035
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- Article
Quantal cumulant mechanics and dynamics for multidimensional quantum many-body clusters.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 3, p. 348, doi. 10.1002/qua.24052
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- Article
Density functional studies of the structural variety of the Cu<sub>2</sub>S<sub>2</sub> core of the Cu<sub>A</sub> site.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3756, doi. 10.1002/qua.24214
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- Article
Electronic structures of the Cu<sub>2</sub>S<sub>2</sub> core of the Cu<sub>A</sub> site in cytochrome c oxidase and nitrous oxide reductase.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 208, doi. 10.1002/qua.23191
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- Article
Sequence-dependent proton-transfer reaction in stacked GC pair III: The influence of proton transfer to conductivity.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 12, p. 2221, doi. 10.1002/qua.22536
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- Article
Sequence dependent proton-transfer reaction in stacked GC pair I: The possibility of proton-transfer reactions.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 10, p. 2168, doi. 10.1002/qua.22092
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- Article
Development of an Fe<sup>II</sup> Complex Exhibiting Intermolecular Proton Shifting Coupled Spin Transition.
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- Angewandte Chemie International Edition, 2024, v. 63, n. 25, p. 1, doi. 10.1002/anie.202404843
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Reaction of threonine synthase with the substrate analogue 2-amino-5-phosphonopentanoate: implications into the proton transfer at the active site.
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- Journal of Biochemistry, 2020, v. 167, n. 4, p. 357, doi. 10.1093/jb/mvz100
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- Article
Latrunculin resistance mechanism of non‐conventional actin NAP1 uncovered by molecular dynamics simulations.
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- Cytoskeleton, 2024, v. 81, n. 2/3, p. 143, doi. 10.1002/cm.21798
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- Article
Temperature–pressure shuffling outlier flooding method enhances the conformational sampling of proteins.
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- Journal of Computational Chemistry, 2019, v. 40, n. 15, p. 1530, doi. 10.1002/jcc.25806
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Temperature-shuffled parallel cascade selection molecular dynamics accelerates the structural transitions of proteins.
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- Journal of Computational Chemistry, 2017, v. 38, n. 31, p. 2671, doi. 10.1002/jcc.25060
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Structural dissimilarity sampling with dynamically self-guiding selection.
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- Journal of Computational Chemistry, 2017, v. 38, n. 22, p. 1921, doi. 10.1002/jcc.24837
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- Article
Common folding processes of mini-proteins: Partial formations of secondary structures initiate the immediate protein folding.
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- Journal of Computational Chemistry, 2017, v. 38, n. 11, p. 790, doi. 10.1002/jcc.24748
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- Article
Refractive indices of organo-metallic and -metalloid compounds: A long-range corrected DFT study.
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- Journal of Computational Chemistry, 2016, v. 37, n. 32, p. 2759, doi. 10.1002/jcc.24501
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- Article
Sparsity-weighted outlier FLOODing ( OFLOOD) method: Efficient rare event sampling method using sparsity of distribution.
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- Journal of Computational Chemistry, 2016, v. 37, n. 8, p. 724, doi. 10.1002/jcc.24255
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- Article
Enhanced conformational sampling method for proteins based on the Ta Boo Se Arch algorithm: Application to the folding of a mini-protein, chignolin.
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- Journal of Computational Chemistry, 2015, v. 36, n. 10, p. 763, doi. 10.1002/jcc.23854
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- Article
Protein folding pathways extracted by OFLOOD: Outlier FLOODing method.
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- Journal of Computational Chemistry, 2015, v. 36, n. 2, p. 97, doi. 10.1002/jcc.23773
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On the induced-fit mechanism of substrate-enzyme binding structures of nylon-oligomer hydrolase.
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- Journal of Computational Chemistry, 2014, v. 35, n. 16, p. 1240, doi. 10.1002/jcc.23614
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- Article
Finite-Field Method with Unbiased Polarizable Continuum Model for Evaluation of the Second Hyperpolarizability of an Open-Shell Singlet Molecule in Solvents.
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- Journal of Computational Chemistry, 2013, v. 34, n. 27, p. 2345, doi. 10.1002/jcc.23395
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- Article
Consistent Scheme for Computing Standard Hydrogen Electrode and Redox Potentials.
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- Journal of Computational Chemistry, 2013, v. 34, n. 1, p. 21, doi. 10.1002/jcc.23100
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- Article
Consistent scheme for computing standard hydrogen electrode and redox potentials.
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- Journal of Computational Chemistry, 2013, v. 34, n. 1, p. 21, doi. 10.1002/jcc.23100
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- Article
(Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 4-6, p. 711, doi. 10.1007/s00214-010-0871-y
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- Article
Recent Developments of Computational Methods for p K a Prediction Based on Electronic Structure Theory with Solvation Models.
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- J: Multidisciplinary Scientific Journal, 2021, v. 4, n. 4, p. 849, doi. 10.3390/j4040058
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- Article
Solvophobicity-directed assembly of microporous molecular crystals.
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- Communications Chemistry, 2021, v. 4, n. 1, p. 1, doi. 10.1038/s42004-021-00561-8
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- Article