Revolutionising Antibacterial Warfare: Machine Learning and Molecular Dynamics Unveiling Potential Gram-Negative Bacteria Inhibitors

Ähnliche Einträge

• Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning Potentials
  von: Plé, Thomas, et al.
  Veröffentlicht: (2022)
• Electrochemical Interfaces at Constant Potential: Data-Efficient Transfer Learning for Machine-Learning-Based Molecular Dynamics
  von: Bianchi, Michele Giovanni, et al.
  Veröffentlicht: (2025)
• HORM: A Large Scale Molecular Hessian Database for Optimizing Reactive Machine Learning Interatomic Potentials
  von: Cui, Taoyong, et al.
  Veröffentlicht: (2025)
• Predicting Solvation Free Energies of Molecules and Ions via First-Principles and Machine-Learning Molecular Dynamics
  von: Yu, Junting, et al.
  Veröffentlicht: (2026)
• Refining Potential Energy Surface through Dynamical Properties via Differentiable Molecular Simulation
  von: Han, Bin, et al.
  Veröffentlicht: (2024)