Exact analytical algorithm for solvent accessible surface area and derivatives in implicit solvent molecular simulations on GPUs

Ähnliche Einträge

• Reversible molecular simulation for training classical and machine learning force fields
  von: Greener, Joe G
  Veröffentlicht: (2024)
• Compact assessment of molecular surface complementarities enhances neural network-aided prediction of key binding residues
  von: Grassmann, Greta, et al.
  Veröffentlicht: (2024)
• Integrating experimental data with molecular simulations to investigate RNA structural dynamics
  von: Bernetti, Mattia, et al.
  Veröffentlicht: (2022)
• Quantifying the uncertainty of molecular dynamics simulations : Good-Turing statistics revisited
  von: Tsampazi, Vasiliki, et al.
  Veröffentlicht: (2026)
• ProtFAD: Introducing function-aware domains as implicit modality towards protein function prediction
  von: Wang, Mingqing, et al.
  Veröffentlicht: (2024)