Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about chemical reactivity. Ev
The last 200ns from a 1200ns MD simulation trajectory with Amber lipid 17. POPC-POPG 80:20 (POPC 350, POPG 88) with Na+ counterions and 1000mM CaCl2. The starting structure and lipid 17 parameters fro
Solvation energies for each amino acid odorant in salt water and mucus, which were used to calculate the salt water/mucus odorant partition coefficients.
Lipid membranes can control the permeability of a pharmaceutical drug, whereas the drug can induce changes in the structural and biophysical properties of the membranes. Understanding this interplay o
