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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,
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 philosophy
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 general
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.
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 as
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, electron
Phosphofructokinase 1 Glycosylation Regulates Cell Growth and Metabolism
It is demonstrated that the dynamic posttranslational modification of proteins by O-linked β-N-acetylglucosamine (O-GlcNAcylation) is a key metabolic regulator of glucose metabolism and was induced at serine 529 of phosphofructokinase 1 (PFK1) in response to hypoxia.
Engineering bacteria for production of rhamnolipid as an agent for enhanced oil recovery
Through transposome‐mediated chromosome integration, the RhlAB gene was inserted into the chromosome of the Pseudomonas aeruginosa PAO1‐rhlA− and Escherichia coli BL21 (DE3), neither of which could produce rhamnolipid.
The gas phase reaction of singlet dioxygen with water: A water-catalyzed mechanism
The hydrogen polyoxides (H2O3 and H2O4) formed in these mechanisms and their decomposition product polyoxide radicals (HO2, HO3) may play a role in combustion, explosions, atmospheric chemistry, and the radiation chemistry in aqueous systems.
Thermal conductivity of carbon nanotubes
As the sizes of electronic and mechanical devices are decreased to the micron and nanometre level, it becomes particularly important to predict the thermal transport properties of the components.