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Conformational energies of biomolecules in solution: Extending the MPCONF196 benchmark with explicit water molecules.

Christoph PlettStefan GrimmeAndreas Hansen
Published in: J. Comput. Chem. (2024)
Keyphrases
  • closed form
  • ligand docking
  • real world
  • optimal solution
  • mathematical model
  • linear equations
  • higher order
  • case study
  • search algorithm
  • exact solution