Researchers published early finding surrounding the structural consequence of the G2019S mutation on loop dynamics using a metadynamics approach. The simulations suggest that the mutation stabilizes a particular state of LRRK2, leading to an increase in the conformational barrier between the active and inactive forms of the enzyme. This insight suggests a number of new […]
Proteus researchers publish new findings on the molecular dynamics of the Parkinson’s disease-linked LRRK2 mutant G2019S
In recent years protein kinases (PKs) have also been identified to play a major role in both acute and chronic neurodegenerative diseases such Alzheimer’s disease (AD), Parkinson’s disease (PD), Huntington’s disease (HD), ALS, multiple sclerosis (MS), cerebral ischemia and traumatic brain injury. These PKs, we refer to as ‘neurokinases’, have emerged as important potential therapeutic […]
Dr. Soumya Ray and Dr. Min Liu, a colleague at Harvard’s Laboratory for Drug Discovery in Neurodegeneration (LDDN), published a review article on recent advances in our understanding of LRRK2’s role in Parkinson’s disease. In particular, Ray and Liu map out the biochemical and structural features relevant to the design of LRRK2 inhibitors. This appears in […]
Dr. Soumya Ray delivered the opening lecture at Schrodinger’s Regional User Meeting in San Francisco, titled: “Application of metadynamics simulations in protein biochemistry and drug discovery”. See the full schedule here.
Proteus team collaborators presented their preliminary LRRK2 findings on March 29, 2012 at the 243rd ACS National Meeting & Exposition in San Diego, California. The abstract to “Metadynamics approach to understand the free energy surface of the kinase activation loop transition in Parkinson’s disease mutation G2019S in LRRK2” can be found at http://abstracts.acs.org/chem/243nm/program/view.php