Physical, Theoretical & Computational

Metal Ions and Protein Functions: Theoretical Models and Applications (#202)

Metal ions play various important roles in biology, ranging from
rather generic impacts on the stability of biomolecules to specific chemical roles in metallorproteins that catalyze complex chemical transformations or generate action potentials in nerve cells. Quantitative computational studies play an increasingly important role
in facilitating the interpretation of experimental data and therefore gaining new insights regarding the impact of metal ions on the structural, dynamical and catalytic properties of proteins. An
important challenge, therefore, is to develop theoretical models for metal ions that strike the proper balance between computational efficiency and accuracy, such that increasingly complex biological problems can be tackled in a systematic and physically robust manner.
This symposium brings together theoretical/computational chemists with expertise in quantum chemistry, statistical mechanics and molecular simulations to discuss cutting-edge ideas about the modeling of metal ions in the condensed phase and their impact on protein structure and
function. Leading experimentalists will also be invited to ensure that theoretical studies address the major challenges in the field. We
anticipate that the symposium will help foster new interactions among leading experts in quantum chemistry, statistical mechanics and metalloproteins and have unique impact on many branches of biology and chemistry.
Last update: Dec 28, 2015