Alexander Pak

Assistant Professor, Chemical and Biological Engineering

The “bottom-up” design of soft materials from self-assembled and/or self-organized molecular building blocks has broad applications in energy, sustainability, and healthcare. Thermodynamic and kinetic control over molecular structures, which can be hierarchical or dynamical in nature, presents new opportunities to explore emergent properties in these materials. Our vision is to rationally engineer materials through modification of macromolecular building blocks and environmental factors during preparation and operation. To do so, we interrogate the fundamental connections between microscopic interactions and macroscopic behavior under equilibrium and non-equilibrium conditions. Our strategy is to develop and apply multiscale and data-driven computational techniques – in particular, atomistic and coarse-grained simulations empowered by machine learning techniques – to study structure-dynamics-function relationships and to identify guiding principles for macromolecular materials tailored to specific applications. Current research interests include the design of reprogrammable protein-based bionanoreactors for carbon capture/conversion, nanobody therapeutics targeting protein lattice virulence factors, protein- and biopolymer-based hydrogels for drug delivery, plant-based materials for thermal management and energy harvesting, and soft porous crystals (such as metal-organic frameworks) for catalysis and separations.

Education & Experience

• B.S. – Massachusetts Institute of Technology, Chemical Engineering
• Ph.D. – University of Texas at Austin, Chemical Engineering
• Post-Doctoral Study – University of Chicago, Chemistry

Selected Publications

• A.J. Pak, J.M.A. Grime, A. Yu, and G.A. Voth, “Off-pathway assembly: A broad-spectrum mechanism of action for drugs that undermine controlled HIV-1 viral capsid formation,” J. Am. Chem. Soc., 141 (2019), 10214-24.
• A.J. Pak, T. Dannenhoffer-Lafage, J.J. Madsen, and G.A. Voth, “Systematic coarse-grained lipid force fields with semiexplicit solvation via virtual sites,” J. Chem. Theory Comput., 15 (2019), 2087-2100.
• A.J. Pak, J.M.A. Grime, P. Sengupta, A.K. Chen, A.E.P. Durumeric, A. Srivastava, M. Yeager, J.A.G. Briggs, J. Lippincott-Schwartz, and G.A. Voth, “Immature HIV-1 lattice assembly dynamics are regulated by scaffolding from nucleic acid and the plasma membrane,” Proc. Natl. Acad. Sci. USA, 114 (2017), E10056-65.
• A.J. Pak and G.S. Hwang, “Molecular insights into the complex relationship between capacitance and pore morphology in nanoporous carbon-based supercapacitors,” ACS Appl. Mater. Interfaces, 8 (2016), 34659-67.
• A.J. Pak, E. Paek, and G.S. Hwang, “Tailoring the performance of graphene-based supercapacitors using topological defects: a theoretical assessment,” Carbon, 68 (2014), 734-41.