9 citations · 18 across the 4 of their papers we have counts for
4 papers
How to use quantum computers for biomolecular free energies
Jakob Günther, Thomas Weymuth, Moritz Bensberg +18
Free energy calculations are at the heart of physics-based analyses of biochemical processes. They allow us to quantify molecular recognition mechanisms, which determine a wide ran…
Machine Learning Enhanced Calculation of Quantum-Classical Binding Free Energies
Moritz Bensberg, Marco Eckhoff, F. Emil Thomasen +10
Binding free energies are a key element in understanding and predicting the strength of protein--drug interactions. While classical free energy simulations yield good results for m…
Hierarchical quantum embedding by machine learning for large molecular assemblies
Moritz Bensberg, Marco Eckhoff, Raphael T. Husistein +9
We present a quantum-in-quantum embedding strategy coupled to machine learning potentials to improve on the accuracy of quantum-classical hybrid models for the description of large…
Conformational ensembles of intrinsically disordered proteins and flexible multidomain proteins
F. Emil Thomasen, Kresten Lindorff-Larsen
Intrinsically disordered proteins (IDPs) and multidomain proteins with flexible linkers show a high level of structural heterogeneity and are best described by ensembles consisting…