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physics.chem-ph2024★ 7 cited
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…
physics.chem-ph2020
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…