Emrah Atilgan

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Computational material discovery can search large design space to identify promising candidates for experimental material design. Density Functional Theory (DFT) based first principle calculation has been able to calculate many electrical and physical properties of materials, making them suitable for computational doping based material discovery. In(More)
AutoDock is a widely used automated protein docking program in structure-based drug-design. Different search algorithms, such as Simulated Annealing, traditional Genetic Algorithm and Lamarckian Genetic Algorithm are used in AutoDock. However, the docking performance is still limited by the local optima issue in simulated annealing or the premature(More)
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