Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge

Eitemau Tebyg

• Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease
  gan: Deng, Nanjie, et al.
  Cyhoeddwyd: (2014)
• Exploring the Free-Energy Landscape and Thermodynamics of Protein-Protein Association
  gan: Tse, Celine, et al.
  Cyhoeddwyd: (2020)
• Combining Alchemical Transformation with a Physical Pathway to Accelerate Absolute Binding Free Energy Calculations of Charged Ligands to Enclosed Binding Sites
  gan: Cruz, Jeffrey, et al.
  Cyhoeddwyd: (2020)
• Massive-Scale Binding Free Energy Simulations of HIV Integrase Complexes Using Asynchronous Replica Exchange Framework Implemented on the IBM WCG Distributed Network
  gan: Xia, Junchao, et al.
  Cyhoeddwyd: (2019)
• Blind prediction of HIV integrase binding from the SAMPL4 challenge
  gan: Mobley, David L., et al.
  Cyhoeddwyd: (2014)