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 and the design of novel biomimetic materials. We are especially interested in the development of computational tools that can fundamentally change molecular design by making searches through chemical and configurations space much more predictive, reliable and efficient.
Recent publications
- Obtaining and characterizing stable bicontinuous cubic morphologies and their nanochannels in lyotropic liquid crystal membranes
Subin Sahu, Nathanael S Schwindt, Benjamin J Coscia, Michael R Shirts (2022) - physical_validation: A Python package to assess the physical validity of molecular simulation results
PT Merz, W Hsu, MW Thompson, S Boothroyd, CC Walker, & MR Shirts (2022) - Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure
CC Walker, GA Meek, TL Fobe & MR Shirts (2021) - Potential Foldamers Based on an ortho-Terphenyl Amino Acid
AF Kleman, DL Dufek, TL Fobe, DR McCaslin, BP Cary, MR Shirts, & SH Gellman, Org. Lett. (2021) - Statistical mechanical approximations to more efficiently determine polymorph free energy differences for small organic molecules
NS Abraham & MR Shirts, J. Chem. Theory Comput. (2020) - Statistical Inference of Transport Mechanisms and Long Time Scale Behavior from Time Series of Solute Trajectories in Nanostructured Membranes
BJ Coscia, CP Calderon, & MR Shirts, J. Phys. Chem. B (2020) - Statistically optimal continuous free energy surfaces from biased simulations and multistate reweighting
MR Shirts, AL Ferguson, J. Chem. Theory Comput. (2020) - Capturing Subdiffusive Solute Dynamics and Predicting Selectivity in Nanoscale Pores with Time Series Modeling
BJ Coscia, MR Shirts, J. Chem. Theory Comput. (2020) - The SAMPL6 SAMPLing challenge: Assessing the reliability and efficiency of binding free energy calculations
A Rizzi, T Jensen, DR Slochower, M Aldeghi, V Gapsys, D Ntekoumes, ..., J. Comput. Aided Mol. Des. (2020) - A nanostructured bifunctional acid–base catalyst resin formed by lyotropic liquid crystal monomers
GE Dwulet, BJ Coscia, MR Shirts, & DL Gin, Can. J. Chem (2020) - Adding anisotropy to the standard quasi-harmonic approximation still fails in several ways to capture organic crystal thermodynamics
NS Abraham & MR Shirts, Cryst. Growth Des. (2019) - Exploring the Multi-minima Behavior of Small Molecule Crystal Polymorphs at Finite Temperature
EC Dybeck, DP McMahon, GM Day, & MR Shirts, Cryst. Growth Des. (2019) - Chemically Selective Transport in a Cross-Linked HII Phase Lyotropic Liquid Crystal Membrane
BJ Coscia & MR Shirts, J. Phys. Chem. B (2019) - Configurational mapping significantly increases the efficiency of solid-solid phase coexistence calculations via molecular dynamics: Determining the FCC-HCP coexistence line of Lennard-Jones particles
NP Schieber, MR Shirts, J. Chem. Phys. (2019) - Histogram-free reweighting with grand canonical Monte Carlo: Post-simulation optimization of non-bonded potentials for phase equilibria
RA Messerly, M Soroush Barhaghi, JJ Potoff, MR Shirts, J. Chem. Eng. Data (2019)