The grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …

Parkinson's disease (PD) is a leading cause of neurodegeneration that is defined by the
selective loss of dopaminergic neurons and the accumulation of protein aggregates called …

Loss of function mutations in the PTEN-induced kinase 1 (PINK1) kinase are causal for
autosomal recessive Parkinson's disease (PD) whilst gain of function mutations in the …

Intracellular vesicular trafficking is essential for neuronal development, function, and
homeostasis and serves to process, direct, and sort proteins, lipids, and other cargo …

The Leucine Rich Repeat Kinase 2 (LRRK2) gene is a major genetic determinant of
Parkinson's disease (PD), encoding a homonymous multi-domain protein with two catalytic …

Parkinson's-disease-associated LRRK2 is a multidomain Ser/Thr kinase that phosphorylates
a subset of Rab GTPases to control their effector functions. Rab GTPases are the prime …

Mutations in LRRK2 and PINK1 are associated with familial Parkinson's disease (PD).
LRRK2 phosphorylates Rab GTPases within the Switch II domain whilst PINK1 directly …

Understanding the structure of protein assemblies plays a pivotal role in discovering their
function. The focus of this work is on the application of MD simulations in the structural …

Parkinson's disease (PD) is the most common neurodegenerative motor disease. Mutations
in the leucine rich repeat kinase 2 (LRRK2) gene are linked to autosomal dominant …

Rab GTPases constitute the largest branch of the Ras protein superfamily that regulate intra‐
cellular membrane trafficking. Their signaling activity is mediated by the transition between …