An automated approach for generation of virtual mutants and virtual screening for new catalytic activities is presented. This approach would like to be complementary and integrate theoretical approaches by designing a framework embracing different computational methods, such as docking and molecular dynamics, QM-QM/MM methods and QSAR optimization strategies.
This presentation covers: Medical Physics and Radiotherapy, Geant4 - open source simulation toolkit, modeFRONTIER and Geant4 - a software integration and result