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Interface limited growth of heterogeneously nucleated ice in supercooled water
Razvan A. Nistor, Thomas E. Markland, B. J. Berne
Heterogeneous ice growth exhibits a maximum in freezing rate arising from the competition between kinetics and the thermodynamic driving force between the solid and liquid states.…
Unraveling quantum mechanical effects in water using isotopic fractionation
Thomas E. Markland, B. J. Berne
When two phases of water are at equilibrium, the ratio of hydrogen isotopes in each is slightly altered due to their different phase affinities. This isotopic fractionation process…
When does TMAO fold a polymer chain and urea unfold it?
Jagannath Mondal, Guillaume Stirnemann, B. J. Berne
Longstanding mechanistic questions about the role of protecting osmolyte trimethylamine N- oxide (TMAO) which favors protein folding and the denaturing osmolyte urea are addressed…
How hydrophobic drying forces impact the kinetics of molecular recognition
Jagannath Mondal, Joseph A. Morrone, B. J. Berne
A model of protein-ligand binding kinetics in which slow solvent dynamics results from hydrophobic drying transitions is investigated. Molecular dynamics simulations show that solv…