Improving Prediction Accuracy of Binding Free Energies and Poses of HIV Integrase Complexes Using the Binding Energy Distribution Analysis Method with Flattening Potentials

Lignende værker

• Massive-Scale Binding Free Energy Simulations of HIV Integrase Complexes Using Asynchronous Replica Exchange Framework Implemented on the IBM WCG Distributed Network
  af: Xia, Junchao, et al.
  Udgivet: (2019)
• Binding Energy Distribution Analysis Method (BEDAM): Hamiltonian replica exchange with torsional flattening for binding mode prediction and binding free energy estimation
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  Udgivet: (2016)
• Encounter complexes and hidden poses of kinase-inhibitor binding on the free-energy landscape
  af: Re, Suyong, et al.
  Udgivet: (2019)
• 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)
• Comparing Alchemical and Physical Pathway Methods for Computing the Absolute Binding Free Energy of Charged Ligands
  af: Deng, Nanjie, et al.
  Udgivet: (2018)