Alexander Pak

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 molecular 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 computational techniques – in particular, atomistic and coarse-grained simulations – to study structure-dynamics-function relationships and to identify guiding principles for materials tailored to specific applications. Current research interests include the design of plastic crystal electrolytes for electrochemical applications and the design of protein-based lattices for biomedical applications.  

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.