Research

Keywords:

• Computational Nanomaterials Design
• Molecular Modeling and Simulation
• Environmental Remediation Nanomaterials
• Rational drug design
• Fragment-based drug design
• de novo design
• Molecular docking
• Polymorphism of pharmaceutical solids
• Quantum crystallographic

Description:

Computational design and characterization of nanostructures

The research focuses on multiple scales of investigation, from atomic-level interactions to bulk material properties, incorporating both static and dynamic aspects of material behavior. By employing high-performance computing resources and advanced theoretical methodologies, the work aims to understand electronic structures, surface properties, reactivity, and interaction mechanisms of various nanostructures. This includes detailed studies of different topological structures like nanotubes, nanobelts, nanorings, Möbius nanobelts, etc.

A key aspect of this research is its direct application to environmental challenges, including water purification, air quality improvement, and soil remediation. The work encompasses the development of new computational protocols for studying adsorption mechanisms, catalytic processes, and pollutant degradation pathways. Special attention is given to understanding interface phenomena, which are crucial for environmental applications.

For periodic systems, the research employs advanced crystallographic methods to analyze bulk properties, surface characteristics, and defect behavior. This includes detailed band structure calculations, density of states analysis, and investigation of electronic transport properties. The quantum crystallography component provides deep insights into electron density distributions and chemical bonding, essential for understanding material behavior at the atomic scale.

The ultimate goal is to bridge the gap between theoretical understanding and practical applications, providing guidance for the development of more efficient environmental remediation technologies. This includes the prediction of new materials with enhanced properties, optimization of existing systems, and development of novel approaches for environmental challenges.

This research line maintains strong connections with experimental groups and industry partners, ensuring that theoretical predictions can be validated and implemented in real-world applications. The work contributes to both fundamental science and technological advancement, with potential impacts ranging from improved water treatment methods to more efficient catalytic systems for air purification.

Computational drug design and molecular modeling

This research line focuses on the integration of various computational methods for drug discovery and optimization. Through rational drug design, the work involves studying target proteins’ structural and chemical properties to develop specific ligands with desired therapeutic effects. The fragment-based approach breaks down the design process by identifying and optimizing small molecular fragments that can be combined into effective drug candidates. De novo design utilizes computational algorithms to generate novel molecular structures from scratch, considering target binding sites and chemical feasibility. Molecular docking studies evaluate and predict binding modes and affinities between drug candidates and biological targets, allowing for the screening of large compound libraries and optimization of lead molecules. This comprehensive approach combines physics-based methods, machine learning, and cheminformatics to accelerate drug discovery processes while reducing experimental costs.

Energy Microgeneration for Sustainable Communities.

Energy microgeneration involves the small-scale production of energy, often for individual homes or local communities, using renewable sources. Research in this area could explore the development and optimization of technologies such as solar panels, small wind turbines, and bioenergy systems tailored for microgeneration. These studies could focus on creating efficient, cost-effective solutions that empower communities to sustainably generate their own energy, reducing dependence on large grid systems, and thereby minimizing carbon footprints. Computational simulations could play a key role in modeling these systems to optimize their design and integration into existing infrastructures.

Efficiency of Alternative Energy Generation Methods

A research line focusing on the efficiency of alternative energy systems entails examining the performance and innovation in solar, wind, hydro, geothermal, and bioenergy technologies. The aim would be to identify ways to maximize energy output while minimizing resource input and environmental impact. Through computational modeling and simulations, researchers can simulate operational conditions, refine energy capture methods, and test new materials or technologies for improving efficiency. This line of research is crucial for developing more sustainable energy systems that can meet growing global demands with minimal ecological disruption.

Comparative Analysis of Energy Generation Methods

This research line involves comparative studies of various energy generation methods, including traditional fossil fuels and a spectrum of renewable sources. The focus would be on systematically evaluating these methods based on criteria such as efficiency, scalability, cost, environmental impact, and technological maturity. Using computational models, researchers can simulate scenarios to predict outcomes of different energy strategies under various economic and ecological constraints. This research can provide valuable insights for policymakers and industry stakeholders aiming to transition towards more sustainable energy portfolios and reduce the overall environmental impact of energy production.

Editorial activities:

• Editorial board member. Natural Resources for Human Health.
• Editorial board member.  Modern Approaches in Drug Designing.

Guest Editor:

• Frontiers in Pharmacology. Research Topic: Opportunities and Challenges in Drug Repurposing (2024)

Reviewer activities:

• Reviewer board member. Molecules.
• Applied Surface Science
• BioMed Research International
• Biomolecules
• Brazilian Journal of Pharmaceutical Sciences
• Carbon
• Chemistry of Materials
• CHEMOSPHERE
• Computational Biology and Chemistry
• Computational and Structural Biotechnology Journal
• Computers in Biology and Medicine
• Current Cancer Drug Targets
• Current Computer-Aided Drug Design
• Current Neuropharmacology
• Eurasian Journal of Medicine and Oncology
• FEBS Open Bio
• Future Virology
• International Journal of Molecular Biology and Medicine
• Journal of Biomolecular Structure & Dynamics
• Journal of the Brazilian Chemical Society
• Journal of Pharmacy and Pharmacology
• Journal of Molecular Modeling
• Journal of Molecular Structure
• Journal of Taibah University for Science
• Journal of Physics. Condensed Matter
• Letter in Drug Design and Discovery
• Materials Chemistry and Physics
• Modern Approaches in Drug Designing
• Molecular Mechanisms and Drug Discovery
• Molecular Structure
• Natural Product Communications
• Natural Resources for Human Health
• OMICS: A Journal of Integrative Biology
• Physica A: Statistical Mechanics and its Applications
• Phytomedicine Plus
• PLOS One
• Sensors
• Scientific Reports

 (em Português)