GPU-Accelerated Implementation of Continuous Constant pH Molecular Dynamics in Amber: pK(a) Predictions with Single-pH Simulations

Lignende værker

• Generalized Born Based Continuous Constant pH Molecular Dynamics in Amber: Implementation, Benchmarking, and Analysis
  af: Huang, Yandong, et al.
  Udgivet: (2018)
• Predicting Reactive Cysteines With Implicit-Solvent Based Continuous Constant pH Molecular Dynamics in Amber
  af: Harris, Robert C., et al.
  Udgivet: (2020)
• Continuous constant pH Molecular Dynamics Simulations of Transmembrane Proteins
  af: Huang, Yandong, et al.
  Udgivet: (2021)
• Continuous Constant pH Molecular Dynamics in Explicit Solvent with pH-Based Replica Exchange
  af: Wallace, Jason A., et al.
  Udgivet: (2011)
• Catalytic Site pK(a) Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD Simulations
  af: Hofer, Florian, et al.
  Udgivet: (2020)