Code
01N03016
Duration
01 January 2016 → 31 December 2022
Funding
Regional and community funding: Special Research Fund
Promotor
Research disciplines
-
Medical and health sciences
- Molecular biophysics
Keywords
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.