William A Goddard Iii


Affiliation: California Institute of Technology
Country: USA


  1. Zhou T, Zybin S, Goddard W, Cheng T, Naserifar S, Jaramillo Botero A, et al. Predicted detonation properties at the Chapman-Jouguet state for proposed energetic materials (MTO and MTO3N) from combined ReaxFF and quantum mechanics reactive dynamics. Phys Chem Chem Phys. 2018;: pubmed publisher
    ..This RxMD(cQM) method that links first principles atomistic molecular dynamics simulations with macroscopic properties to promote in silico design of new EMs should also be of general applicability to materials synthesis and processing. ..
  2. request reprint
    Li M, Zhao Z, Cheng T, Fortunelli A, Chen C, Yu R, et al. Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reaction. Science. 2016;354:1414-1419 pubmed
    ..Reactive molecular dynamics simulations suggest that highly stressed, undercoordinated rhombus-rich surface configurations of the jagged nanowires enhance ORR activity versus more relaxed surfaces. ..
  3. Favaro M, Xiao H, Cheng T, Goddard W, Yano J, Crumlin E. Subsurface oxide plays a critical role in CO2 activation by Cu(111) surfaces to form chemisorbed CO2, the first step in reduction of CO2. Proc Natl Acad Sci U S A. 2017;114:6706-6711 pubmed publisher
    ..This optimum suboxide leads to both neutral and charged Cu surface sites, providing fresh insights into how to design improved carbon dioxide reduction catalysts. ..
  4. Abrol R, Trzaskowski B, Goddard W, Nesterov A, Olave I, Irons C. Ligand- and mutation-induced conformational selection in the CCR5 chemokine G protein-coupled receptor. Proc Natl Acad Sci U S A. 2014;111:13040-5 pubmed publisher
    ..These studies validate the conformational selection paradigm for the pleiotropic function and structural plasticity of GPCRs. ..
  5. Jeong H, Choi K, Cheng T, Lee D, Zhou R, Ock I, et al. Rescaling of metal oxide nanocrystals for energy storage having high capacitance and energy density with robust cycle life. Proc Natl Acad Sci U S A. 2015;112:7914-9 pubmed publisher
  6. Liu Y, Merinov B, Goddard W. Origin of low sodium capacity in graphite and generally weak substrate binding of Na and Mg among alkali and alkaline earth metals. Proc Natl Acad Sci U S A. 2016;113:3735-9 pubmed publisher
    ..This generality provides a basis for analyzing the binding of alkali and alkaline earth metal atoms over a broad range of systems. ..
  7. Fortunelli A, Goddard Iii W, Sementa L, Barcaro G, Negreiros F, Jaramillo Botero A. The atomistic origin of the extraordinary oxygen reduction activity of Pt3Ni7 fuel cell catalysts. Chem Sci. 2015;6:3915-3925 pubmed publisher
    ..These simulations explain the peak in surface reactivity at Pt3Ni7, and provide a rational guide to use for further optimization of improved catalytic and nanoporous materials. ..
  8. Kim S, Chen Y, Abrol R, Goddard W, Guthrie B. Activation mechanism of the G protein-coupled sweet receptor heterodimer with sweeteners and allosteric agonists. Proc Natl Acad Sci U S A. 2017;114:2568-2573 pubmed publisher
    ..These structural transformations provide a detailed atomistic mechanism for the activation process in GPCR, providing insights and structural details that can now be validated through mutation experiments. ..
  9. Ilyin D, Goddard W, Oppenheim J, Cheng T. First-principles-based reaction kinetics from reactive molecular dynamics simulations: Application to hydrogen peroxide decomposition. Proc Natl Acad Sci U S A. 2018;: pubmed publisher
    ..We refer to the process as RMD2Kin (reactive molecular dynamics to kinetics) for the general approach and as ReaxMD2Kin (ReaxFF molecular dynamics to kinetics) for QM-ReaxFF-based reaction kinetics. ..

More Information


  1. Cheng T, Jaramillo Botero A, An Q, Ilyin D, Naserifar S, Goddard W. First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces. Proc Natl Acad Sci U S A. 2018;: pubmed publisher
  2. Krishnan S, Liu F, Abrol R, Hodges J, Goddard W, Prasadarao N. The interaction of N-glycans in Fcγ receptor I α-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 FcγRIa interact with the OmpA of E. coli K1 for inducing the disease pathogenesis. ..
  3. 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. ..
  4. Xiao H, Shin H, Goddard W. Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction. Proc Natl Acad Sci U S A. 2018;115:5872-5877 pubmed publisher
  5. Teo R, Dong S, Gross Z, Gray H, Goddard W. Computational predictions of corroles as a class of Hsp90 inhibitors. Mol Biosyst. 2015;11:2907-14 pubmed publisher
  6. 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. ..
  7. Cheng T, Xiao H, Goddard W. Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K. Proc Natl Acad Sci U S A. 2017;114:1795-1800 pubmed publisher
  8. Dong S, Goddard W, Abrol R. Conformational and Thermodynamic Landscape of GPCR Activation from Theory and Computation. Biophys J. 2016;110:2618-2629 pubmed publisher
  9. 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. ..
  10. 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+). ..
  11. Xiao H, Goddard W, Cheng T, Liu Y. Cu metal embedded in oxidized matrix catalyst to promote CO2 activation and CO dimerization for electrochemical reduction of CO2. Proc Natl Acad Sci U S A. 2017;114:6685-6688 pubmed publisher
  12. Dong S, Goddard W, Abrol R. Identifying multiple active conformations in the G protein-coupled receptor activation landscape using computational methods. Methods Cell Biol. 2017;142:173-186 pubmed publisher
  13. 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...