área de pesquisa
- A ¿turn-off¿ fluorescent sensor based on electrospun polycaprolactone nanofibers and fluorene(bisthiophene) derivative for nitroaromatic explosive detection
- Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism
- Estudo de interações proteína-ligante e do enovelamento de proteínas através de dinâmica molecular, modelos de estado de markov, cálculos quânticos e descritores de reatividade
- Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors
- Explorando as Propriedades Estruturais e Eletrônicas da Metaloenzima pMMO a partir de Métodos Clássicos e Híbridos do tipo MQ/MM
- Gloria Maria Castañeda Valencia
- Impurity absorption sites and parity effects: A deviation from Simmons's model in methylene bridges with an even number of carbons and its consequences in the conductance
- Leonardo Bruno Federico
- On the intrinsic reactivity of highly potent trypanocidal cruzain inhibitors
- Optimization strategy of single-digit nanomolar cross-class inhibitors of mammalian and protozoa cysteine proteases
- P1-MOF.Rh Como Catalisador para a Hidroformilação de Olefinas: Um Estudo Computacional.
- Philip Matthew Marsden
- Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations
- Propene Hydroformylation Reaction Catalyzed by HRh(CO)(BISBI): A Thermodynamic and Kinetic Analysis of the Full Catalytic Cycle
- Refining details of the structural and electronic properties of the Cu B site in pMMO enzyme through sequential molecular dynamics/CPKS-EPR calculations
- Rodolfo Goetze Fiorot
- Superfícies de Energia Potencial Exploradas por Modelagem Molecular: Sistemas de Interesse Ambiental e Reações Orgânicas para Formação de Heterociclos
- Síntese, Avaliação Biológica e Modelagem Molecular de Bisarilas Análogas de Compostos Antitubulínicos
- Tania Maria Manieri
- Thaís Aparecida Sales
- The mechanism for H2S scavenging by 1,3,5-hexahydrotriazines explored by DFT
- Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors