Effects of Biomolecular Flexibility on Alchemical Calculations of Absolute Binding Free Energies

Documenti analoghi

• Independent-Trajectories Thermodynamic-Integration Free-Energy Changes for Biomolecular Systems: Determinants of H5N1 Avian Influenza Virus Neuraminidase Inhibition by Peramivir
  di: Lawrenz, Morgan, et al.
  Pubblicazione: (2009)
• How To Deal with Multiple Binding Poses in Alchemical Relative Protein–Ligand Binding Free Energy Calculations
  di: Kaus, Joseph W., et al.
  Pubblicazione: (2015)
• On the Role of Dewetting Transitions in Host–Guest Binding Free Energy Calculations
  di: Rogers, Kathleen E., et al.
  Pubblicazione: (2012)
• Enhanced Ligand Sampling for Relative Protein–Ligand Binding Free Energy Calculations
  di: Kaus, Joseph W., et al.
  Pubblicazione: (2015)
• Assessment of a Single Decoupling Alchemical Approach for the Calculation of the Absolute Binding Free Energies of Protein-Peptide Complexes
  di: Kilburg, Denise, et al.
  Pubblicazione: (2018)