Neural disorders research experiments
Molecular simulations of the D2 Dopamine receptor under physiological ionic strength conditions
WU tags: JAN
Sodium ions have been shown to play an important role in the binding of antipsychotic drugs to the D2 Dopamine receptor. Understanding the sodium-induced mechanism is of great interest for future drug design in the treatment of schizophrenia.
By means of molecular dynamics we simulate the mobility of sodium ions and its effect on the dynamic properties of the D2 receptor under physiological ionic strength conditions.
GPUGRID technology allows us to handle an all-atom system in which D2 receptor is embedded in a membrane bilayer with a total of 61,000 atoms and accelerates the computational performance up to microseconds.
Research conducted in collaboration with Dr. Jana Selent from Universitat Pompeu Fabra.
- J. Selent, F. Sanz, M. Pastor and G. De Fabritiis, Induced Effects of Sodium Ions on Dopaminergic G-Protein Coupled Receptors, PLOS Computational Biology, 6, e1000884 (2010)