saratk1

PhD student at the University of Vienna

Pinned Repositories

constant_ph
Constant pH simulations
Language:Python00
openmm-ml-taut
High level API for using machine learning models in OpenMM simulations
Language:Python0 0 00
taut_diff
Tautomer ratios in solution
Language:Python0 2 00
endstate_correction
Endstate corrections from MM to QML potential
Language:Python10 5 111
endstate_corrections_data
Contains the original data and notebooks to reproduce the work published in [placeholder-doi]
Language:Rich Text Format1 1 00

saratk1's Repositories

saratk1/constant_ph
Constant pH simulations
Language:Python00
saratk1/openmm-ml-taut
High level API for using machine learning models in OpenMM simulations
Language:Python0 0 00
saratk1/taut_diff
Tautomer ratios in solution
Language:Python0 2 00