L. Y. Chen

Quantitative characterization of the path of glucose diffusion facilitated by human glucose transporter 1

This paper quantitatively investigates glucose diffusion through GLUT1 using MD simulations, showing it facilitates transport without large conformational changes and provides a Gibbs free-energy profile for the diffusion path.

Aquaglyceroporin AQP7's affinity for its substrate glycerol

This study computes the affinity of AQP7 for glycerol using molecular dynamics simulations and finds a dissociation constant of approximately 0.18 mM.

Quantitative study of unsaturated transport of glycerol through aquaglyceroporin that has high affinity for glycerol

This study combines in silico and in vitro experiments to show that AQP3 facilitates unsaturated glycerol transport through concerted movement of two glycerol molecules despite high substrate affinity.

In silico simulations of erythrocyte aquaporins with quantitative in vitro validation

This study compares TIP3P and TIP4P water models in simulating erythrocyte aquaporins using molecular dynamics and experimental validation.

Thermodynamic Integration in 3n Dimensions without Biases or Alchemy for Protein Interactions

This paper introduces a new thermodynamic integration method in 3n dimensions for computing free energies of protein interactions and hydration without alchemical biasing, achieving accurate results with reduced computational effort.

Computing Osmotic Permeabilities of Aquaporins AQP4, AQP5, and GlpF from Near-Equilibrium Simulations

This study computes osmotic permeabilities of AQP4, AQP5, and GlpF using simulations and finds agreement with experimental data and Arrhenius activation energies.