The three-dimensional conformations of a protein influence its function and select for the
ligands it can interact with. The total free energy change during protein–ligand complex …

Elastic network models (ENMs) and constraint-based, topological rigidity analysis are two
distinct, coarse-grained approaches to study conformational flexibility of macromolecules. In …

Proteins exist as conformational ensembles, exchanging between substates to perform their
function. Advances in experimental techniques yield unprecedented access to structural …

Protein kinases are cellular enzymes that catalyze the transfer of phosphates from
adenosine triphosphate (ATP) to their substrates. Phosphorylation regulates a multitude of …

This thesis introduces the first global parametric model of protein loops amenable to
effective sampling strategies a-la Hit-and-Run, making four contributions. Starting with the …

Proteins and Ribonucleic Acids are the workhorses of many cellular processes.
Understanding their functions, structures and interactions is an important challenge …