Combining Alchemical Transformation with a Physical Pathway to Accelerate Absolute Binding Free Energy Calculations of Charged Ligands to Enclosed Binding Sites

Lignende værker

• Resolving the Ligand Binding Specificity in c-MYC G-quadruplex DNA: Absolute Binding Free Energy Calculations and SPR Experiment
  af: Deng, Nanjie, et al.
  Udgivet: (2017)
• Comparing Alchemical and Physical Pathway Methods for Computing the Absolute Binding Free Energy of Charged Ligands
  af: Deng, Nanjie, et al.
  Udgivet: (2018)
• Assessment of a Single Decoupling Alchemical Approach for the Calculation of the Absolute Binding Free Energies of Protein-Peptide Complexes
  af: Kilburg, Denise, et al.
  Udgivet: (2018)
• Ligand Selectivity in the Recognition of Protoberberine Alkaloids by Hybrid-2 Human Telomeric G-Quadruplex: Binding Free Energy Calculation, Fluorescence Binding, and NMR Experiments
  af: Deng, Nanjie, et al.
  Udgivet: (2019)
• Effects of Biomolecular Flexibility on Alchemical Calculations of Absolute Binding Free Energies
  af: Lawrenz, Morgan, et al.
  Udgivet: (2011)