Computational Biophysics at Maynooth University

Understanding molecular interactions through computer simulations

 

Computer-based molecular simulations are one of the most modern and powerful techniques that we can use to understand molecular interaction at the atomistic level of detail.  

 

Our research interests focus primarily on understanding the driving forces leading to protein-protein and protein-peptide recognition and the structure, dynamics and energetics of biomolecular interactions.

 

Current research topics include,

 

• DNA repair proteins and their role in oncogenesis and chemotherapeutic resistance 

• Design of high affinity and high specificity peptides for diagnostic and prognostic peptide microarrays

• Balance of conformational order and disoder in molecular recognition

• Sequence/structure/function and specificity relationships in PHD domains

• DNA packaging in the nucleosome

 

In our research work we use different computational approaches, tailored to the question at hand. Our main research tools include,

 

• Molecular Dynamics

• Enhanced Sampling Methods

• Free Energy Calculations

• Molecular Docking

• Ab initio and Density Functional Theory (DFT) Calculations

 

For more information please contact elisa.faddaATmu.ie