Using a combination of isothermal titration calorimetry and quantum and molecular dynamics calculations, we demonstrate that relatively soft anions have an affinity for hydrophobic concavity. The resu
This dataset contains input files and scripts for simulation and analysis, as would be needed to reproduce the results presented in the thesis titled "Development and Application of Grand Canonical Me
The subdirectory /MD includes five free MD simulation trajectories of GluK2-cis complex described in the manuscript. The subdirectory /isomerization includes five forced switching simulation trajector
