Comparing Alchemical and Physical Pathway Methods for Computing the Absolute Binding Free Energy of Charged Ligands

Lignende værker

• 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)
• Absolute protein binding free energy simulations for ligands with multiple poses, a thermodynamic path which avoids exhaustive enumeration of the poses
  af: Sakae, Yoshitake, et al.
  Udgivet: (2019)
• Connecting Free Energy Surfaces in Implicit and Explicit Solvent: an Efficient Method to Compute Conformational and Solvation Free Energies
  af: Deng, Nanjie, et al.
  Udgivet: (2015)
• Effects of Biomolecular Flexibility on Alchemical Calculations of Absolute Binding Free Energies
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  Udgivet: (2011)
• Computing Absolute Free Energy with Deep Generative Models
  af: Ding, Xinqiang, et al.
  Udgivet: (2020)