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Structure and thermodynamics of aqueous urea solutions from ambient to kilobar pressures: From thermodynamic modeling, experiments, and first principles simulations to an accurate force field description

Hölzl, Christoph ; Kibies, Patrick ; Imoto, Sho ; Noetzel, Jan ; Knierbein, Michael ; Salmen, Paul ; Paulus, Michael ; Nase, Julia ; Held, Christoph ; Sadowski, Gabriele ; Marx, Dominik ; Kast, Stefan M. ; Horinek, Dominik



Abstract

Molecular simulations based on classical force fields are a powerful method for shedding light on the complex behavior of biomolecules in solution. When cosolutes are present in addition to water and biomolecules, subtle balances of weak intermolecular forces have to be accounted for. This imposes high demands on the quality of the underlying force fields, and therefore force field development ...

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