Absolute protein binding free energy simulations for ligands with multiple poses, a thermodynamic path which avoids exhaustive enumeration of the poses

Lignende værker

• Comparing Alchemical and Physical Pathway Methods for Computing the Absolute Binding Free Energy of Charged Ligands
  af: Deng, Nanjie, et al.
  Udgivet: (2018)
• Exploring the Free-Energy Landscape and Thermodynamics of Protein-Protein Association
  af: Tse, Celine, et al.
  Udgivet: (2020)
• 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)
• Combining Alchemical Transformation with a Physical Pathway to Accelerate Absolute Binding Free Energy Calculations of Charged Ligands to Enclosed Binding Sites
  af: Cruz, Jeffrey, et al.
  Udgivet: (2020)
• Computing Conformational Free Energy Differences in Explicit Solvent: An Efficient Thermodynamic Cycle using an Auxiliary Potential and a Free Energy Functional Constructed from the End Points
  af: Harris, Robert C., et al.
  Udgivet: (2016)