Imre Bakó

Unraveling the Complex Hydrogen-Bonding and Solvation Patterns of Fructose Tautomers via Complementary AIMD and Classical MD Simulations

Understanding the molecular-level hydration of fructose tautomers remains a challenge due to their rapid interconversion and structural complexity. A dual-scale approach was employed, combining long-time classical molecular dynamics (MD) and ab initio molecular dynamics (AIMD) to elucidate differences in the hydrogen...