A molecular mechanics energy partitioning software for biomolecular systems

HIGHLIGHTS

• who: Henrique S. Fernandes et al. from the Universidade, have published the article: A Molecular Mechanics Energy Partitioning Software for Biomolecular Systems, in the Journal: Molecules 2022, 27, x FOR PEER REVIEW of 15/01/2022
• what: In the study of enzymatic mechanisms , MM Hamiltonians are employed in MM minimizations, MD simulations, and QM/MM calculations . In the case of a QM/MM calculation, the authors aim to provide a tool that reproduces the same energy equation in an arithmetic sum of fragments.
• future: This approach could contribute to the understanding of the . . .
  

   

  

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