HT-SuMD: making molecular dynamics simulations suitable for fragment-based screening. A comparative study with NMR

Lignende værker

• Exploring the RNA-Recognition Mechanism Using Supervised Molecular Dynamics (SuMD) Simulations: Toward a Rational Design for Ribonucleic-Targeting Molecules?
  af: Bissaro, Maicol, et al.
  Udgivet: (2020)
• Inspecting the Mechanism of Fragment Hits Binding on SARS‐CoV‐2 M(pro) by Using Supervised Molecular Dynamics (SuMD) Simulations
  af: Bissaro, Maicol, et al.
  Udgivet: (2021)
• Revisiting the Allosteric Regulation of Sodium Cation on the Binding of Adenosine at the Human A(2A) Adenosine Receptor: Insights from Supervised Molecular Dynamics (SuMD) Simulations
  af: Bissaro, Maicol, et al.
  Udgivet: (2019)
• The rise of molecular simulations in fragment-based drug design (FBDD): an overview
  af: Bissaro, Maicol, et al.
  Udgivet: (2020)
• Comparing Fragment Binding PosesPrediction Using HSP90 as a Key Study: When Bound Water Makes the Difference
  af: Bolcato, Giovanni, et al.
  Udgivet: (2020)