Research Interests
- Qantum computing for quantum chemistry and drug discovery
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Computer aided drug design
- Ultra-large virtual screening approaches
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Applied drug development projects, including
- Cancer
- Neurodegenerative diseases
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Longevity
Mission
My primary mission is to help find cures for as many diseases as possible, and as quickly as possible. For this purpose, my primary research goal is to bring the power of quantum physics, quantum computing, artificial intelligence, and high-performance computing to drug development. I try to make this possible by developing new methods and tools leveraging these resources which will allow developing novel therapeutics more cost-efficiently, with less side effects, in a shorter amount of time than currently possible, and which allow access to even highly challenging targets such as protein-protein interaction interfaces.
Simulations of molecular systems using classical mechanics and classical computers is inherently inaccurate, because the properties of molecular systems are governed by quantum mechanics. To reach experimental accuracy regarding the prediction of biomolecular systems, such as the binding affinity of a small molecule to a target protein, quantum chemistry methods are required. Classical computers, however, are not able to simulate quantum systems using quantum chemistry methods efficiently. Quantum computers, however, are in principle able to do this exponentially faster, and thus efficiently. However, new algorithms, methods and software are required which make it possible to utilize quantum computers for this purpose, which is one of my primary research goals.
