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Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules.
Christoph Plett
Stefan Grimme
Andreas Hansen
Published in:
J. Comput. Chem. (2024)
Keyphrases
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closed form
ligand docking
real world
optimal solution
mathematical model
linear equations
higher order
case study
search algorithm
exact solution