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Design principles for high–pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures

Hölzl, Christoph ; Kibies, Patrick ; Imoto, Sho ; Frach, Roland ; Suladze, Saba ; Winter, Roland ; Marx, Dominik ; Horinek, Dominik ; Kast, Stefan M.



Abstract

Accurate force fields are one of the major pillars on which successful molecular dynamics simulations of complex biomolecular processes rest. They have been optimized for ambient conditions, whereas high-pressure simulations become increasingly important in pressure perturbation studies, using pressure as an independent thermodynamic variable. Here, we explore the design of non-polarizable force ...

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