Improved Protocol for the Selection of Structures from Molecular Dynamics of Organic Systems in Solution: The Value of Investigating Different Wavelet Families
Gonçalves, Mateus A., Gonçalves, Arlan S., Franca, Tanos C. C., Santana, Mozarte S., da Cunha, Elaine F. F., Ramalho, Teodorico C.
Published in Journal of chemical theory and computation (11.10.2022)
Published in Journal of chemical theory and computation (11.10.2022)
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Does induced current density explain the C-H and C-F Perlin effects?
Martins, Francisco A, Pires, Felipe C, da Cunha, Elaine F. F, Freitas, Matheus P
Published in Physical chemistry chemical physics : PCCP (28.08.2019)
Published in Physical chemistry chemical physics : PCCP (28.08.2019)
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Fluorinated benzoxazinones designed via MIA‐QSAR, docking and molecular dynamics as protoporphyrinogen IX oxidase inhibitors
Faria, Adriana C., Martins, Francisco A., Cunha, Elaine F. F., Freitas, Matheus P.
Published in Journal of the science of food and agriculture (01.07.2024)
Published in Journal of the science of food and agriculture (01.07.2024)
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Computer-Assisted Improvement of Sulfonylureas with Antifungal Properties and Limited Herbicidal Activity: Potential Application in Forage Conservation
de Faria, Adriana C, Daré, Joyce K, da Cunha, Elaine F. F, Freitas, Matheus P
Published in Journal of agricultural and food chemistry (16.03.2022)
Published in Journal of agricultural and food chemistry (16.03.2022)
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Assessing the Therapeutic and Toxicological Profile of Novel Acetylcholinesterase Reactivators: Value of In Silico And In Vitro Data
Ramalho, Teodorico C, de Castro, Alexandre A, Leal, Daniel H S, Teixeira, Jessika P, da Cunha, Elaine F F, Kuca, Kamil
Published in Current medicinal chemistry (01.01.2023)
Published in Current medicinal chemistry (01.01.2023)
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Journal Article
Recent Developments in Metal-Based Drugs and Chelating Agents for Neurodegenerative Diseases Treatments
Sales, Thais A, Prandi, Ingrid G, Castro, Alexandre A de, Leal, Daniel H S, Cunha, Elaine F F da, Kuca, Kamil, Ramalho, Teodorico C
Published in International journal of molecular sciences (12.04.2019)
Published in International journal of molecular sciences (12.04.2019)
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Multivariate image analysis applied to quantitative structure–activity relationships and docking studies of recent hydroxyphenylpyruvate deoxygenase inhibitors
Capucho, Luiz R., Pereira, Ingrid V., Faria, Adriana C., Daré, Joyce K., Cunha, Elaine F. F., Freitas, Matheus P.
Published in Journal of the science of food and agriculture (30.08.2023)
Published in Journal of the science of food and agriculture (30.08.2023)
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Enhanced Sampling in Molecular Dynamics Simulations: How Many MD Snapshots can be Needed to Reproduce the Biological Behavior?
Tavares, Camila A, Santos, Taináh M R, Gonçalves, Mateus A, da Cunha, Elaine F F, Ramalho, Teodorico C
Published in Mini reviews in medicinal chemistry (01.01.2024)
Published in Mini reviews in medicinal chemistry (01.01.2024)
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Vanadium complex as a potential modulator of the autophagic mechanism through proteins PI3K and ULK1: development, validation and biological implications of a specific force field for [VO(bpy)2Cl]
Santos, Taináh M. R., Tavares, Camila A., da Cunha, Elaine F. F., Ramalho, Teodorico C.
Published in Journal of biomolecular structure & dynamics (21.11.2024)
Published in Journal of biomolecular structure & dynamics (21.11.2024)
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Toward the Classical Description of Halogen Bonds: A Quantum Based Generalized Empirical Potential for Fluorine, Chlorine, and Bromine
Santos, Lucas A, da Cunha, Elaine F. F, Ramalho, Teodorico C
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.03.2017)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (30.03.2017)
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Evaluation of autophagy inhibition to combat cancer: (vanadium complex)–protein interactions, parameterization, and validation of a new force field
Santos, Taináh M. R., Tavares, Camila A., Pereira, Ander F., da Cunha, Elaine F. F., Ramalho, Teodorico C.
Published in Journal of molecular modeling (01.04.2023)
Published in Journal of molecular modeling (01.04.2023)
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Journal Article
A newly developed oxime K203 is the most effective reactivator of tabun-inhibited acetylcholinesterase
Kuca, Kamil, Musilek, Kamil, Jun, Daniel, Zdarova-Karasova, Jana, Nepovimova, Eugenie, Soukup, Ondrej, Hrabinova, Martina, Mikler, John, Franca, Tanos C C, Da Cunha, Elaine F F, De Castro, Alexandre A, Valis, Martin, Ramalho, Teodorico C
Published in BMC pharmacology & toxicology (21.02.2018)
Published in BMC pharmacology & toxicology (21.02.2018)
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Theoretical Studies Applied to the Evaluation of the DFPase Bioremediation Potential against Chemical Warfare Agents Intoxication
Soares, Flávia V, de Castro, Alexandre A, Pereira, Ander F, Leal, Daniel H S, Mancini, Daiana T, Krejcar, Ondrej, Ramalho, Teodorico C, da Cunha, Elaine F F, Kuca, Kamil
Published in International journal of molecular sciences (23.04.2018)
Published in International journal of molecular sciences (23.04.2018)
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Parameterization and validation of a new AMBER force field for an oxovanadium (IV) complex with therapeutic potential implications in Alzheimer's disease
Tavares, Camila A., Santos, Taináh M.R., da Cunha, Elaine F.F., Ramalho, Teodorico C.
Published in Journal of molecular graphics & modelling (01.07.2023)
Published in Journal of molecular graphics & modelling (01.07.2023)
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The Role of Intramolecular Interactions on the Bioactive Conformation of Epinephrine
Silva, Daniela R., Silla, Josué M., Santos, Lucas A., da Cunha, Elaine F. F., Freitas, Matheus P.
Published in Molecular informatics (01.06.2019)
Published in Molecular informatics (01.06.2019)
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Insights into the value of statistical models, solvent, and relativistic effects for investigating Re complexes of 2-(4′-aminophenyl)benzothiazole: a potential spectroscopic probe
Andolpho, Gustavo A., da Cunha, Elaine F. F., Ramalho, Teodorico C.
Published in Journal of molecular modeling (01.06.2022)
Published in Journal of molecular modeling (01.06.2022)
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Development of technologies applied to the biodegradation of warfare nerve agents: Theoretical evidence for asymmetric homogeneous catalysis
Pereira, Ander Francisco, de Castro, Alexandre A., Soares, Flavia Villela, Soares Leal, Daniel Henriques, da Cunha, Elaine F.F., Mancini, Daiana Teixeira, Ramalho, Teodorico C.
Published in Chemico-biological interactions (01.08.2019)
Published in Chemico-biological interactions (01.08.2019)
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Understanding the Interaction Modes and Reactivity of Trimedoxime toward MmAChE Inhibited by Nerve Agents: Theoretical and Experimental Aspects
de Castro, Alexandre, Polisel, Daniel, Pereira, Bruna, da Cunha, Elaine, Kuca, Kamil, Nepovimova, Eugenie, Ramalho, Teodorico
Published in International journal of molecular sciences (05.09.2020)
Published in International journal of molecular sciences (05.09.2020)
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Journal Article
QSAR-Guided Proposition of N-(4-methanesulfonyl)Benzoyl-N’-(Pyrimidin-2-yl)Thioureas as Effective and Safer Herbicides
Rodrigues, Natânia E., de Faria, Adriana C., Pereira, Ingrid V., da Cunha, Elaine F. F., Freitas, Matheus P.
Published in Bulletin of environmental contamination and toxicology (01.06.2022)
Published in Bulletin of environmental contamination and toxicology (01.06.2022)
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