18 citations · 21 across the 2 of their papers we have counts for
2 papers
physics.bio-ph2022★ 3 cited
Binding prediction of multi-domain cellulases with a dual-CNN
Kay S. Schaller, Jeppe Kari, Kim Borch +2
Cellulases hold great promise for the production of biofuels and biochemicals. However, they are modular enzymes acting on a complex heterogeneous substrate. Because of this comple…
physics.chem-ph2022★ 18 cited
RE-EDS Using GAFF Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules
Salome R. Rieder, Benjamin Ries, Kay Schaller +4
Free-energy differences between pairs of end-states can be estimated based on molecular dynamics (MD) simulations using standard pathway-dependent methods such as thermodynamic int…