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Predictive assessment of nanomaterials safetyNanoparticles are widely used in industry, but certain types tend to cause adverse health effects and contaminate the environment. Preliminary computational risk assessment is the way to significantly reduce the amount of needed resources. I am focused on different aspects of predictive modeling for nanoparticles’ properties.
Hierarchical framework for drug development simulationsBiological systems are complex, and a clear understanding of metabolic pathways, protein-drug interactions, and interactions among amino acids is fundamental for both gaining insight into biological processes and the development of efficient drugs. I aim to establish automated and transferable modeling pipeline, providing an orderly and logical progression of simulations that build structural information from one level to the next.
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