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- Publications
- Influence
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
- A. Rappé, C. Casewit, K. S. Colwell, W. Goddard, W. M. Skiff
- Chemistry
- 1 December 1992
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
DREIDING: A generic force field for molecular simulations
- S. Mayo, B. D. Olafson, W. Goddard
- Chemistry
- 27 December 1990
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… Expand
ReaxFF: A Reactive Force Field for Hydrocarbons
- A. V. Duin, S. Dasgupta, and Francois Lorant, W. Goddard
- Chemistry
- 22 September 2001
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… Expand
Isotopic fractionations associated with phosphoric acid digestion of carbonate minerals: Insights from first-principles theoretical modeling and clumped isotope measurements
- W. Guo, J. L. Mosenfelder, W. Goddard, J. Eiler
- Chemistry
- 15 December 2009
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
Starburst Dendrimers: Molecular‐Level Control of Size, Shape, Surface Chemistry, Topology, and Flexibility from Atoms to Macroscopic Matter
- D. Tomalia, Adel M. Naylor, W. Goddard
- Chemistry
- 1 February 1990
Starburst dendrimers are three-dimensional, highly ordered oligomeric and polymeric compounds formed by reiterative reaction sequences starting from smaller molecules—“initiator cores” such as… Expand
Charge equilibration for molecular dynamics simulations
- A. Rappé, W. Goddard
- Chemistry
- 1 April 1991
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… Expand
Phosphofructokinase 1 Glycosylation Regulates Cell Growth and Metabolism
- Wen Yi, P. Clark, +6 authors L. Hsieh-Wilson
- Biology, Medicine
- Science
- 24 August 2012
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 of… Expand
Engineering bacteria for production of rhamnolipid as an agent for enhanced oil recovery
- Q. Wang, Xiangdong Fang, +4 authors Y. Tang
- Biology, Medicine
- Biotechnology and bioengineering
- 1 November 2007
Rhamnolipid as a potent natural biosurfactant has a wide range of potential applications, including enhanced oil recovery (EOR), biodegradation, and bioremediation. Rhamnolipid is composed of… Expand
The gas phase reaction of singlet dioxygen with water: A water-catalyzed mechanism
- X. Xu, R. P. Muller, W. Goddard
- Chemistry, Medicine
- Proceedings of the National Academy of Sciences…
- 12 March 2002
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] that… Expand
Silicon nanowires as efficient thermoelectric materials
- Akram Boukai, Yuri L Bunimovich, Jamil Tahir-Kheli, J. Yu, W. Goddard, J. Heath
- Materials Science, Medicine
- Nature
- 10 January 2008
Thermoelectric materials interconvert thermal gradients and electric fields for power generation or for refrigeration. Thermoelectrics currently find only niche applications because of their limited… Expand