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UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
A new molecular mechanics force field, the Universal force field (UFF), is described wherein the force field parameters are estimated using general rules based only on the element, its hybridization,Expand
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DREIDING: A generic force field for molecular simulations
We report the parameters for a new generic force field, DREIDING, that we find useful for predicting structures and dynamics of organic, biological, and main-group inorganic molecules. The philosophyExpand
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ReaxFF: A Reactive Force Field for Hydrocarbons
To make practical the molecular dynamics simulation of large scale reactive chemical systems (1000s of atoms), we developed ReaxFF, a force field for reactive systems. ReaxFF uses a generalExpand
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Isotopic fractionations associated with phosphoric acid digestion of carbonate minerals: Insights from first-principles theoretical modeling and clumped isotope measurements
Phosphoric acid digestion has been used for oxygen- and carbon-isotope analysis of carbonate minerals since 1950, and was recently established as a method for carbonate ‘clumped isotope’ analysis.Expand
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Starburst Dendrimers: Molecular‐Level Control of Size, Shape, Surface Chemistry, Topology, and Flexibility from Atoms to Macroscopic Matter
Starburst dendrimers are three-dimensional, highly ordered oligomeric and polymeric compounds formed by reiterative reaction sequences starting from smaller molecules—“initiator cores” such asExpand
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Charge equilibration for molecular dynamics simulations
We report here an approach for predicting charge distributions in molecules for use in molecular dynamics simulations. The input data are experimental atomic ionization potentials, electronExpand
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Phosphofructokinase 1 Glycosylation Regulates Cell Growth and Metabolism
Metabolic Sensor The enzyme O-GlcNAc transferase (OGT) catalyzes the transfer of N-acetylglucosamine from uridine diphospho-N-acetylglucosamine (UDP-GlcNAc) to serine or threonine residues ofExpand
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Engineering bacteria for production of rhamnolipid as an agent for enhanced oil recovery
Rhamnolipid as a potent natural biosurfactant has a wide range of potential applications, including enhanced oil recovery (EOR), biodegradation, and bioremediation. Rhamnolipid is composed ofExpand
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The gas phase reaction of singlet dioxygen with water: A water-catalyzed mechanism
Stimulated by the recent surprising results from Wentworth et al. [Wentworth, A. D., Jones, L. H., Wentworth, P., Janda, K. D. & Lerner, R. A. (2000) Proc. Natl. Acad. Sci. USA 97, 10930–10935] thatExpand
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Silicon nanowires as efficient thermoelectric materials
Thermoelectric materials interconvert thermal gradients and electric fields for power generation or for refrigeration. Thermoelectrics currently find only niche applications because of their limitedExpand
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