Quantum mechanical assessment of protein-ligand hydrogen bond strength patterns: insights from semiempirical tight-binding and local vibrational mode theory

HIGHLIGHTS

• who: Ayesh Madushanka and collaborators from the University, Daniel Ave, Dallas, TX, USA have published the Article: Quantum Mechanical Assessment of Protein-Ligand Hydrogen Bond Strength Patterns: Insights from Semiempirical Tight-Binding and Local Vibrational Mode Theory, in the Journal: (JOURNAL) of 11/Oct/2022
• what: To the QSAR model, the authors aimed to introduce a new technique in the lead optimization process to produce new candidate drug molecules with better pharmacokinetic properties. The authors demonstrated that XTB, in combination with LMA, is a reliable technique to investigate protein-ligand HBs and to describe their . . .
  

   

  

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