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Free Energy Density of a Fluid and Its Role in Solvation and Binding.
J Chem Theory Comput
April 2024
PhD Programs in Chemistry, Biochemistry, and Biology, The Graduate Center of the City University of New York, New York, New York 10016, United States.
The concept that a fluid has a position-dependent free energy density appears in the literature but has not been fully developed or accepted. We set this concept on an unambiguous theoretical footing via the following strategy. , we set forth four desiderata that should be satisfied by any definition of the position-dependent free energy density, (), in a system comprising only a fluid and a rigid solute: its volume integral, plus the fixed internal energy of the solute, should be the system free energy; it deviates from its bulk value, , near a solute but should asymptotically approach with increasing distance from the solute; it should go to zero where the solvent density goes to zero; and it should be well-defined in the most general case of a fluid made up of flexible molecules with an arbitrary interaction potential.
View Article and Find Full Text PDFFair algorithms for selecting citizens' assemblies.
Nature
August 2021
School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, USA.
Globally, there has been a recent surge in 'citizens' assemblies', which are a form of civic participation in which a panel of randomly selected constituents contributes to questions of policy. The random process for selecting this panel should satisfy two properties. First, it must produce a panel that is representative of the population.
View Article and Find Full Text PDFDesiderata: Founders' Medal Award Acceptance.
Am J Med Sci
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Office of the Dean, James H. Quillen College of Medicine, East Tennessee State University, Johnson City, Tennessee. Electronic address:
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