Hydrogens in RNA as visualized by molecular dynamics simulations
Résumé
Following several methodological developments, molecular dynamics simulations are now able to reproduce essential features of the solvation shell of biological molecules deduced from X-ray crystallography. Here we how molecular dynamics simulations can complement experimental data by providing clues about the position and orientation of the mobile hydrogen atoms found in RNA systems, namely those belonging to the 2'-hydroxyl groups and to the water molecules.