research interests & projects

1.   Calculation of entropy & free energies from (bio)molecular simulations

2.   (Thermo)dynamics of reversibly-folding molecules

3.   High-accuracy molecular dynamics of biomolecular association & assemblies

4.   Simplification of the force field: Coarse-grained models & their applications

5.   Interpretation of biophysical experiments

6.   Biomolecular hydration & water (thermo)dynamics

7.   Diffusion processes into proteins: Methods development & applications

8.   Computer-based methods for receptor flexibility in drug design & virtual screening


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