Coupling Quantum Mechanical Modeling and Molecular Dynamics on Heterogeneous Supercomputers for Studying Distal Mutation Effects on Drug Binding in HIV-1

Documenti analoghi

• Exploratory Data Science on Supercomputers for Quantum Mechanical Calculations
  di: Dawson, William, et al.
  Pubblicazione: (2023)
• LARA: Validation-Driven Agentic Supercomputer Workflows for Atomistic Modeling
  di: Dawson, William, et al.
  Pubblicazione: (2026)
• A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes
  di: Georges, Timothy N., et al.
  Pubblicazione: (2025)
• Reviewing the IDH1 Mutation‐Mediated Mechanism of Drug Resistance and Revisiting Its Overcoming Strategies
  di: Yifan Wang, et al.
  Pubblicazione: (2025)
• Reducing Numerical Precision Requirements in Quantum Chemistry Calculations
  di: Dawson, William, et al.
  Pubblicazione: (2024)