William A Goddard Iii
Affiliation: California Institute of Technology
- Krishnan S, Liu F, Abrol R, Hodges J, Goddard W, Prasadarao N. The interaction of N-glycans in FcÎ³ receptor I Î±-chain with Escherichia coli K1 outer membrane protein A for entry into macrophages: experimental and computational analysis. J Biol Chem. 2014;289:30937-49 pubmed publisher..Together, this integration of experimental and computational studies reveals how the N-glycans in FcÎ³RIa interact with the OmpA of E. coli K1 for inducing the disease pathogenesis. ..
- Zhou T, Liu L, Goddard W, Zybin S, Huang F. ReaxFF reactive molecular dynamics on silicon pentaerythritol tetranitrate crystal validates the mechanism for the colossal sensitivity. Phys Chem Chem Phys. 2014;16:23779-91 pubmed publisher..It is the very low energy barrier and the high exothermicity of the Si-O bond formation providing energy early in the decomposition process that is responsible. ..
- Jiang S, Fang Y, Li R, Xiao H, Crowley J, Wang C, et al. Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite. Angew Chem Int Ed Engl. 2016;55:6540-4 pubmed publisher..3?GPa and then an increase in band gap up to a pressure of 2.7?GPa, in excellent agreement with our DFT calculation prediction. ..
- Kim J, Kim S, Lee J, Kim Y, Goddard W, Kim Y. Homology modeling and molecular docking studies of Drosophila and Aedes sex peptide receptors. J Mol Graph Model. 2016;66:115-22 pubmed publisher..Moreover, a potential distinction of the putative binding sites in two GPCR models of DrmSPR and AedesSPR, which was determined in this study, can explain the selective action of the agonist for DrmSPR but not for AedesSPR. ..
- Hartlieb K, Liu W, Fahrenbach A, Blackburn A, Frasconi M, Hafezi N, et al. Quantum Mechanical and Experimental Validation that Cyclobis(paraquat-p-phenylene) Forms a 1:1 Inclusion Complex with Tetrathiafulvalene. Chemistry. 2016;22:2736-45 pubmed publisher..Solid-state structures were obtained for both isomers, validating the conclusion that the TTF unit, which gives rise to the CT band, resides inside CBPQT(4+). ..
- Chenoweth K, Chenoweth D, Goddard W. Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey. Org Biomol Chem. 2009;7:5255-8 pubmed publisher..Based on these trends, we find monobenzocyclooctyne-based reagents that are predicted to have dramatically improved reactivity over currently employed reagents...