A combination of machine learning and infrequent metadynamics to efficiently predict kinetic rates, transition states, and molecular determinants of drug dissociation from G protein-coupled receptors

Lignende værker

• An efficient strategy to estimate thermodynamics and kinetics of G protein-coupled receptor activation using metadynamics and maximum caliber
  af: Meral, Derya, et al.
  Udgivet: (2018)
• Allostery in G Protein-Coupled Receptors Investigated by Molecular Dynamics Simulations
  af: Ribeiro, João Marcelo Lamim, et al.
  Udgivet: (2019)
• Insights From Molecular Dynamics Simulations of a Number of G-Protein Coupled Receptor Targets for the Treatment of Pain and Opioid Use Disorders
  af: Ribeiro, João Marcelo Lamim, et al.
  Udgivet: (2019)
• Exploring Molecular Mechanisms of Ligand Recognition by Opioid Receptors with Metadynamics
  af: Provasi, Davide, et al.
  Udgivet: (2009)
• The Dynamic Process of Drug-GPCR Binding at Either Orthosteric or Allosteric Sites Evaluated by Metadynamics
  af: Schneider, Sebastian, et al.
  Udgivet: (2015)