QSAR, QSPR, DFT, Docking, Dynamics, ADMET, Drug design, Molecular modelling 

Computational Biology, systems biology, molecular simulation, allosteric dynamics, structural biology, computational virology.

Theoretical chemistry, medicinal chemistry, chemoinformatics, QSAR/QSPR and drug design problems, mathematical chemistry, theoretical stereochemistry, supramolecular chemistry, theory of information in chemistry, structural similarity theory, molecular chirality theory, nano-chemistry.

Biomaterials, molecular simulation, catalysis, force field development, protein materials, molecular model databases, multiscale simulation, materials and device design.

Medicinal chemistry, drug design, drug discovery, small molecules, antiviral drug, virtual screening, organic synthesis, compound library.

Drug-target interactions prediction; drug resistance, drug-disease associations, drug repositioning, protein-protein interactions.

Medicinal Chemistry, drug discovery, synthesis, molecular modeling, protein-protein docking, protein-ligand docking, molecular dynamics simulations, homology modeling.

Phytochemistry, biochemistry, bioinformatic, drug design, pharmacognosy, enzyme inhibition. 

Molecular docking, molecular modeling, molecular dynamics, computational drug designing, homology modeling, protein modeling, inhibition studies, MOE, drug design, medicinal and pharmaceutical chemistry, clinical pharmacology and phamacokinetics, in silico, inhibition, test of DNA in complex, pharmacodulation selectivity, affinity.

Protein folding, protein-protein interaction, fluorescence spectroscopy, molecular docking, molecular dynamics.

Molecular docking, dynamics and QSAR.

Molecular modelling, molecular docking, process modeling and simulation, catalysis, chemical reactivity, coking and deactivation of catalysts, biocatalysis and fermentation, membranes and membrane-based separation, surface phenomena, transfer phenomena, design of new molecules with therapeutic interest, deep eutectic solvents (dess).

Food chemistry, phytochemistry, essential oil, analytical chemistry, environmental chemistry, secondary metabolites, application of GC/MS, LC/MS/MS, HPLC and NMR, pharmacological activities, in-silico prediction.

Drug delivery, nanoparticles, liposomes, anticancer drug, anti-inflammatory therapies, targeted drug delivery systems 

Drug discover, isolation, chromatography, in vitro, ELISA, biophysics, computational biology, cyanobacteria, bacteria, antiviral. 

Modelling and simulation of biological macromolecules, nano-bio-derived materials and bio-inorganic interfaces. In silico approaches for evaluating the impact of the environment on human health and in the design and development of new diagnostic and therapeutic tools.

Bioinformatics, computational biology, multi-omics data analysis, microbial genomics and evolution, computer-aided drug design, machine learning.

Medicinal chemistry, drug design, drug discovery, small molecules, cancer, natural compounds, virtual screening, QSAR. 

Thermodynamic properties, molecular dynamics, drug design, molecular modelling

Drug design, structural biology and In silico studies of biomolecules.

Phytochemistry, medicinal plants, anticancer, antioxidant activity, antimicrobial activity, nanobiochemistry, molecular biology, molecular docking,  in vivo work using mice and rat 

Medicinal chemistry, computer assisted drug design, drug discovery, molecular modeling, cheminformatics, computational chemistry, bioinformatics, organic chemistry, virtual screening, QSAR, machine learning, ligand-based drug design, 3D similarity, structure-based drug design, docking, molecular dynamics, ADMET prediction, drug-like, toxicity prediction.