8 citations · 15 across the 5 of their papers we have counts for
5 papers · 1 filter
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…
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…