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Quantum Molecular Research Scientist
former PhD student at University Vienna @cbc-univie
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Exscientia
- Vienna, Austria
- https://cbc-univie.github.io/transformato/
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Set up relative free energy calculations using a common scaffold
Endstate corrections from MM to QML potential
A multi-purpose tool for automated setup of MD systems (e.g. for transformato) and local, menu-based rerunning of CHARMM-GUI input scripts for CHARMM
Parameter/topology editor and molecular simulator