CAR PARRINELLO 3 CAR-PARRINELLO 3 COMPUTER SIMULATION 3 CONTINUUM SOLVENT MODEL 3 DFT 3 MODELO DE SOLVENTE CONTINUO 3 PPW 3 QM-MM 3 SILICA SURFACE 3 SIMULACION COMPUTACIONAL 3 SUPERFICIE DE SILICA 3 SUPERFICIE DE TITANIA 3 TITANIA SURFACE 3 UMBRELLA SAMPLING 3 Article 2 Carbohydrate Conformation 2 Chemical bonds 2 Conformation 2 Conformations 2 Density functional theory 2 Divergent behaviors 2 Exhaustive search 2 Experimental values 2 Free energy 2 Free-energy calculations 2 Galactose 2 Geometrical differences 2 Hydrogen bonds 2 Models, Molecular 2 Quantum Theory 2