9 citations · 16 across the 3 of their papers we have counts for
3 papers
Interoperable Workflows by Exchanging Grid-Based Data between Quantum-Chemical Program Packages
Kevin Focke, Matteo De Santis, Mario Wolter +5
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchang…
Systematic partitioning of proteins for quantum-chemical fragmentation methods using graph algorithms
Mario Wolter, Moritz von Looz, Henning Meyerhenke +1
Quantum-chemical fragmentation methods offer an efficient approach for the treatment of large proteins, in particular if local target quantities such as protein--ligand interaction…
Better partitions of protein graphs for subsystem quantum chemistry
Moritz von Looz, Mario Wolter, Christoph R. Jacob +1
Determining the interaction strength between proteins and small molecules is key to analyzing their biological function. Quantum-mechanical calculations such as \emph{Density Funct…