Figure 1.

Translational diffusion coefficients and association kinetics of amino acids calculated from all-atom MD simulations. (A) Translational diffusion coefficients of 12 amino acids calculated from MD and compared to experimental data from Longsworth.⁹⁷ Each symbol is labeled using the one letter amino acid code. (B) Plot showing the correlation between the calculated effective association rate constant (k_on) and the sum of the individual amino acid translational diffusion coefficients. Each symbol represents a different amino acid pair.