For group meeting tomorrow we have a guest speaker, Marcos Sotomayor, who
used to work for Klaus Schulten at UIUC. Here's the abstract of the talk.
*Aspuru-Guzik group meeting
(TOMORROW!) Wednesday September 9, 2009.
*CABOT DIVISION ROOM M112, 10 AM
*
Life under Tension: Molecular Dynamics Simulations of Proteins Involved in
Mechanotransduction
http://www.ks.uiuc.edu/~sotomayo/ <http://www.ks.uiuc.edu/%7Esotomayo/>
Marcos Sotomayor*
Living organisms rely on macroscopic and microscopic structures that produce
and transform force to survive. From mechanical motion of muscles and bones
to sound transduction and cell volume regulation, handling of forces is
essential to life. Investigation of the microscopic machinery behind force
generation and transduction in the cell has only become possible with recent
advances in x-ray crystallography, single molecule force spectroscopy, and
computer modeling. I will present molecular dynamics simulations of proteins
that are thought to transform mechanical forces into biochemical signals
(mechanotransduction). These simulations adopted strategies in which
external forces were used to probe protein elasticity and function and at
the same time produce verifiable predictions. The simulations, focusing on
ankyrin and cadherin repeats, resulted in the discovery and prediction of
ankyrin's tertiary and secondary structure elasticity, as well as the
discovery of a novel form of secondary structure elasticity mediated by
calcium ions in cadherins. Simulations also revealed how calcium ions
control cadherin's shape and the availability of key residues involved in
cell-cell adhesion, providing a conceptual framework for interpreting
mutations in cadherin calcium binding motifs causing disease.