The active form of kinases is shared across different family members, as are several
commonly observed inactive forms. We previously performed a clustering of the …

Interest in the application of molecular dynamics (MD) simulations has increased in the field
of protein kinase (PK) drug discovery. PKs belong to an important drug target class because …

Recent advances in both theory and methods have created opportunities to simulate
biomolecular processes more efficiently using adaptive ensemble simulations. Ensemble …

The conformational flexibility of the glycosaminoglycans (GAGs) is known to be key in their
binding and biological function, for example in regulating coagulation and cell growth. In this …

Determining the conformations accessible to carbohydrate ligands in aqueous solution is
important for understanding their biological action. In this work, we evaluate the …

CoCo (“complementary coordinates”) is a method for ensemble enrichment based on
principal component analysis (PCA) that was developed originally for the investigation of …

Hydrogen exchange (HX) studies have provided critical insight into our understanding of
protein folding, structure, and dynamics. More recently, hydrogen exchange mass …

Kinases are frequently studied in the context of anticancer drugs. Their involvement in cell
responses, such as proliferation, differentiation, and apoptosis, makes them interesting …

Because of the success of imatinib, the first type-II kinase inhibitor approved by the FDA in
2001, sustained efforts have been made by the pharmaceutical industry to discover novel …

Free energy simulations are an established computational tool in modelling chemical
change in the condensed phase. However, sampling of kinetically distinct substates remains …