Juan M. Vanegas of The University of Vermont & State Agricultural College is jointly funded by the the Chemical Theory, Models and Computational Methods (CTMC) program in the Division of Chemistry and the Established Program to Stimulate Competitive Research (EPSCoR) to characterize the mechanical behavior and response of cellular components to physical stimuli at the nanometer scale through novel computational methods. Professor Vanegas develops state of the art computational tools to investigate two fundamental questions in the area of nano-scale biomechanics. The first question is "What is the role of fat (lipid) structure in a model biomembrane?" The second question is, "How does a protein sense external physical stimuli such as pressure?" Answering these questions is essential to understanding how biological systems function during membrane fission and fusion, organelle and cellular shaping, cardiovascular control and development, osmotic regulation, and touch and pain sensing. The open-source computational tools and methods developed by Professor Vanegas’ group are enabling a broad range of studies on other areas of biochemistry, biophysics, and materials science. The educational component of this CAREER proposal focuses on transitioning introductory physics courses at the University of Vermont to an active learning studio/workshop environment designed to significantly improve understanding of core concepts and increasing participation from women and underrepresented minorities. Professor Vanegas is also actively participating in student recruitment and developing new curriculum to support the newly-established Ph.D. program in physics at the University of Vermont.
Mechanics of biomembranes and mechanosensitive channels are investigated through the development and application of state of the art molecular simulation tools in steered molecular dynamics and local stress/elasticity calculations. This CAREER proposal by Professor Juan M. Vanegas pivots around two independent yet highly complementary research objectives aimed at understanding the connection between the molecular structure of biomolecules such as lipids and membrane proteins and mechanically-coupled, biological functions. The research component focuses on two main tasks. These include the direct estimation of local and macroscopic elastic moduli from molecular dynamics simulations, and force transduction and energetics of gating in mechanosensitive proteins through non-equilibrium simulations. Professor Vanegas is developing innovative computational methods to capture mechanical properties from molecular models through calculation of the microscopic stress and elasticity tensors which measure the local balance of forces and elastic response within a material. These continuum-like fields provide a unique connection between molecular structure, mechanical properties at the nanoscale, and large scale mechanical behaviors. Complimentary steered simulation methods developed by Vanegas further allow efficient exploration of mechanically-driven biological processes in mechanosensitive channels to establish a general framework for their function.
This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
