Efficient determination of free energy for large molecular systems with constraints

01 January 2016 → Ongoing
Regional and community funding: Special Research Fund
Research disciplines
  • Medical and health sciences
    • Molecular biophysics
multiscale normal modes molecular modeling quantum mechanics Force fields reaction rate sampling statistical physics Free energy constraints classical interactions vibrations
Project description

Constraining degrees of freedom in molecular simulations may enhance the convergence of combined classical and quantum descriptions. This project will set a theoretical foundation for calculating the free energy associated with these constraints. Efficient algorithms will be developed to limit the computational cost, such that large molecular systems with applications in biochemistry and/or material science can be studied.