Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics

Lignende værker

• Accelerated flexible protein-ligand docking using Hamiltonian replica exchange with a repulsive biasing potential.
  af: Katja Ostermeir, et al.
  Udgivet: (2017-01-01)
• Accelerated flexible protein-ligand docking using Hamiltonian replica exchange with a repulsive biasing potential
  af: Ostermeir, Katja, et al.
  Udgivet: (2017)
• Evaluation of Enhanced Sampling Provided by Accelerated Molecular Dynamics with Hamiltonian Replica Exchange Methods
  af: Roe, Daniel R., et al.
  Udgivet: (2014)
• Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations
  af: Jiang, Wei, et al.
  Udgivet: (2010)
• Improved Binding Free Energy Predictions from Single-Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange
  af: Khavrutskii, Ilja V., et al.
  Udgivet: (2011)