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
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.
ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation.
Atomistic modeling with ReaxFF provides a useful method for determining the initial events of oxidation of hydrocarbons under extreme conditions and can enhance existing combustion models.
Silicon nanowires as efficient thermoelectric materials
- A. Boukai, Y. Bunimovich, J. Tahir-Kheli, Jen-Kan Yu, W. Goddard, J. Heath
- Materials ScienceNature
- 10 January 2008
Independent measurements of the Seebeck coefficient, the electrical conductivity and the thermal conductivity, combined with theory, indicate that the improved efficiency originates from phonon effects, and these results are expected to apply to other classes of semiconductor nanomaterials.
Engineering bacteria for production of rhamnolipid as an agent for enhanced oil recovery
- Qinhong Wang, Xiangdong Fang, Yongchun Tang
- Biology, EngineeringBiotechnology and Bioengineering
- 1 November 2007
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.