34 citations · 53 across the 7 of their papers we have counts for
7 papers
Odd Polycatenanes Tank-Tread in Strong Shear Flow
Ali Seyedi, Charles W. Manke, Alex Albaugh
Polycatenanes are mechanically interlocked polymers composed of ring molecules linked through mechanical bonds. Here, we investigate the single-molecule dynamics of linear polycate…
It Takes Two to Make a Thing Go Right: Boosting Current in Coupled Motors
Geyao Gu, Drew Alvarez, John Strahan +3
Catalysis-driven synthetic molecular motors operate in a loose mechanochemical coupling regime, one in which a decomposition of a fuel molecule does not reliably produce a forward…
Mechanically Interlocked Polymers in Dilute Solution under Shear and Extensional Flows: A Brownian Dynamics Study
Ali Seyedi, Alex Albaugh
Mechanically interlocked polymers (MIPs) are a novel class of polymer structures in which the components are connected by mechanical bonds instead of covalent bonds. We measure the…
Limits on the Precision of Catenane Molecular Motors: Insights from Thermodynamics and Molecular Dynamics Simulations
Alex Albaugh, Rueih-Sheng Fu, Geyao Gu +1
Thermodynamic uncertainty relations (TURs) relate precision to the dissipation rate, yet the inequalities can be far from saturation. Indeed, in catenane molecular motor simulation…
Sterically Driven Current Reversal in a Model Molecular Motor
Alex Albaugh, Geyao Gu, Todd R. Gingrich
Simulations can help unravel the complicated ways in which molecular structure determines function. Here, we use molecular simulations to show how slight alterations of a molecular…
Simulating a Chemically-Fueled Molecular Motor with Nonequilibrium Molecular Dynamics
Alex Albaugh, Todd R. Gingrich
Most computer simulations of molecular dynamics take place under equilibrium conditions--in a closed, isolated system, or perhaps one held at constant temperature or pressure. Some…
Estimating Reciprocal Partition Functions to Enable Design Space Sampling
Alex Albaugh, Todd R. Gingrich
Reaction rates are a complicated function of molecular interactions, which can be selected from vast chemical design spaces. Seeking the design that optimizes a rate is a particula…