Office: JSCBB C123
Mailbox: 596 UCB
In the Shirts group, we design and characterize new materials at the nanoscale through the use of theory and computation. Our focuses include drug design through prediction of physical properties and binding affinities, the design of novel biomimetic materials, characterizing the dynamics of crystal polymorphs, and understanding the molecular details and transport of new separations materials. We are especially interested in the development of computational tools that can fundamentally change molecular and materials design by making searches through chemical and configurations space much more predictive, reliable, and efficient.
B. J. Coscia, J. Yelk, M. A. Glaser, D. L. Gin, X. Feng, and M. R. Shirts, "Understanding the Nanoscale Structure of Inverted Hexagonal Phase Lyotropic Liquid Crystal Polymer Membranes" J. Phys. Chem. B. 123(1), 289-309 (2019)
E. C. Dybeck, N. S. Abraham, N. P. Schieber, M. R. Shirts, "Capturing Entropic Contributions to Temperature-mediated Polymorphic Transformations Through Molecular Modeling" Cryst. Growth Des. 17(4), 1775-1787 (2017)
N. S. Abraham and M. R. Shirts, "An Improved Thermal Gradient Approach for the Quasi-Harmonic Approximation: Making Anisotropic Expansion Feasible," J. Chem. Theory Comput., 14(11) 5904-5919 (2018)