Molecular dynamic simulations

We can describe how a biological system (proteins, carbohydrates or nucleic acids) behaves under certain conditions using molecular dynamic simulations. Analyzing geometrically or energetically its trajectory we obtain relevant information about how a protein “moves” and behaves under a given condition. That movements can be moduled by other small molecules altering the protein activity

Glutamate racemase from Helicobacter pylori has been described as a pharmaceutical target. We have performed molecular dynamics simulations in order to describe behaviour of HpMurI in solution. This work is in colaboration with Dr. Àngels González Lafont and Dr. Mireia Garcia Viloca at Universitat Autònoma de Barcelona in Chemical and biochemical reactions dynamics and mechanisms group.

Protein behaviour and structure evolution in solution