Proteins are flexible and dynamical entities, but how does that relate to their function and behavior? We study the role of protein dynamics with Molecular Dynamics simulations, or combine them with Quantum Mechanical simulations or coarse-grained methods.
We are also interested in understanding what information experimental techniques carry and how they can be combined with simulations.
We work in the following areas:
- Mechanisms of enzyme catalysis and relation to enzyme dynamics
- Simulations of Intrinsically Disordered Proteins integrating NMR and SAXS data
- Protein flexibility. Role in allostery and variability in thermophilic and mesophilic organisms
- Methods to calculate reaction paths in chemical and biochemical systems
We use third-party computational tools â€“mainly open-sourceâ€“ and also develop our own algorithms with the Python programming language.
If you would like to use any of the computational tools we have implemented, want more details on our work, or simply have some comments or questions, feel free to contact us. Weâ€™ll be happy to hear from you. .