Visualization and Atomic-Level Simulation of Materials. - William A. Goddard III; Robert E. Donnelly; Naoki Karasawa (PP, 1989)

The impact of supercomputing capabilities on U.S. materials science and technology. - William D. Wilson; Robert J. Asaro; Robert W. Dutton; Juan M. Sanchez; David J. Srolovitz; Richard H. Boyd; William A. Goddard III; John R. Smith; Wilhelm G. Wolfer (Future Gener. Comput. Syst., 1989)

A Fast Algorithm for Massively Parallel, Long-Term, Simulation of Complex Molecular Dynamics Systems. - Amir Fijany; Tahir Çagin; Andrés Jaramillo-Botero; William A. Goddard III (PARCO, 1997)

Fast Ewald sums for general van der Waals potentials. - Zhuo-Min Chen; Tahir Çagin; William A. Goddard III (J. Comput. Chem., 1997)

Molecular dynamics for very large systems on massively parallel computers: The MPSim program. - Kian-Tat Lim; Sharon Brunett; Mihail Iotov; Richard B. McClurg; Nagarajan Vaidehi; Siddharth Dasgupta; Stephen Taylor; William A. Goddard III (J. Comput. Chem., 1997)

A virtual test facility for simulating the dynamic response of materials. - Michael Aivazis; William A. Goddard III; Daniel I. Meiron; Michael Ortiz; James Pool; Joseph E. Shepherd (Comput. Sci. Eng., 2000)

Dynamic Charge Equilibration-Morse stretch force field: Application to energetics of pure silica zeolites. - Jan Sefcik; Ersan Demiralp; Tahir Çagin; William A. Goddard III (J. Comput. Chem., 2002)

Computing Approximate Eigenpairs of Symmetric Block Tridiagonal Matrices. - Wilfried N. Gansterer; Robert C. Ward; Richard P. Muller; William A. Goddard III (SIAM J. Sci. Comput., 2003)

Hildebrand and Hansen solubility parameters from Molecular Dynamics with applications to electronic nose polymer sensors. - Michael P. Belmares; Mario Blanco; William A. Goddard III; Richard B. Ross; Gregg A. Caldwell; Shih-Hung Chou; J. Pham; Peter M. Olofson; Cristina Thomas (J. Comput. Chem., 2004)

The MPSim-Dock hierarchical docking algorithm: Application to the eight trypsin inhibitor cocrystals. - Art E. Cho; John A. Wendel; Nagarajan Vaidehi; Peter M. Kekenes-Huskey; Wely B. Floriano; Prabal K. Maiti; William A. Goddard III (J. Comput. Chem., 2005)

Quantum Monte Carlo on graphical processing units. - Amos G. Anderson; William A. Goddard III; Peter Schröder (Comput. Phys. Commun., 2007)

Efficient algorithm for "on-the-fly" error analysis of local or distributed serially correlated data. - David R. Kent IV; Richard P. Muller; Amos G. Anderson; William A. Goddard III; Michael T. Feldmann (J. Comput. Chem., 2007)

Prediction of the Structure of G-Protein Coupled Receptors and of Bound Ligands with Applications for Drug Design. - Youyong Li; William A. Goddard III (Pacific Symposium on Biocomputing, 2008)

De Novo Ultrascale Atomistic Simulations On High-End Parallel Supercomputers. - Aiichiro Nakano; Rajiv K. Kalia; Ken-ichi Nomura; Ashish Sharma 001; Priya Vashishta; Fuyuki Shimojo; Adri C. T. van Duin; William A. Goddard III; Rupak Biswas; Deepak Srivastava; Lin H. Yang (Int. J. High Perform. Comput. Appl., 2008)

Manager-worker-based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networks. - Michael T. Feldmann; Julian C. Cummings; David R. Kent IV; Richard P. Muller; William A. Goddard III (J. Comput. Chem., 2008)

An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations. - Daniel R. Fisher; David R. Kent IV; Michael T. Feldmann; William A. Goddard III (J. Comput. Chem., 2008)

Large-scale, long-term nonadiabatic electron molecular dynamics for describing material properties and phenomena in extreme environments. - Andrés Jaramillo-Botero; Julius Su; Qi An; William A. Goddard III (J. Comput. Chem., 2011)

Structure-Based Prediction of Subtype Selectivity of Histamine H3 Receptor Selective Antagonists in Clinical Trials. - Soo-Kyung Kim; Peter Fristrup; Ravinder Abrol; William A. Goddard III (J. Chem. Inf. Model., 2011)

Predicted Structures and Dynamics for Agonists and Antagonists Bound to Serotonin 5-HT2B and 5-HT2C Receptors. - Soo-Kyung Kim; Youyong Li; Ravinder Abrol; Jiyoung Heo; William A. Goddard III (J. Chem. Inf. Model., 2011)

3D Structure Prediction of TAS2R38 Bitter Receptors Bound to Agonists Phenylthiocarbamide (PTC) and 6-n-Propylthiouracil (PROP). - Jun Tan; Ravinder Abrol; Bartosz Trzaskowski; William A. Goddard III (J. Chem. Inf. Model., 2012)

Predicted 3D structures of olfactory receptors with details of odorant binding to OR1G1. - Soo-Kyung Kim; William A. Goddard III (J. Comput. Aided Mol. Des., 2014)

Predicted Structures for Kappa Opioid G-Protein Coupled Receptor Bound to Selective Agonists. - Quanjie Li; Soo-Kyung Kim; William A. Goddard III; Guangju Chen; Hongwei Tan (J. Chem. Inf. Model., 2015)

Prediction of the crystal packing of di-tetrazine-tetroxide (DTTO) energetic material. - Jose L. Mendoza-Cortes; Qi An; William A. Goddard III; Caichao Ye; Sergey Zybin (J. Comput. Chem., 2016)

Computational Prediction and Biochemical Analyses of New Inverse Agonists for the CB1 Receptor. - Caitlin E. Scott; Kwang H. Ahn; Steven T. Graf; William A. Goddard III; Debra A. Kendall; Ravinder Abrol (J. Chem. Inf. Model., 2016)

Structure-Based Sequence Alignment of the Transmembrane Domains of All Human GPCRs: Phylogenetic, Structural and Functional Implications. - Vaclav Cvicek; William A. Goddard III; Ravinder Abrol (PLoS Comput. Biol., 2016)

Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis. - Ying Li; Ken-ichi Nomura; Joseph A. Insley; Vitali A. Morozov; Kalyan Kumaran; Nichols A. Romero; William A. Goddard III; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (Comput. Sci. Eng., 2019)

Atomistic Mechanism Underlying the Regulation of the GPA1 G Protein Signaling Pathway Mediated by the Gibberellin A1 Phytohormone Binding to the GCR1 Plant G-Protein-Coupled Receptor. - Pedro M. Hernández; Carlos A. Arango; Soo-Kyung Kim; Andrés Jaramillo-Botero; William A. Goddard III (J. Chem. Inf. Model., 2025)

OrbitAll: A Unified Quantum Mechanical Representation Deep Learning Framework for All Molecular Systems. - Beomseok Kang; Vignesh C. Bhethanabotla; Amin Tavakoli; Maurice D. Hanisch; William A. Goddard III; Anima Anandkumar (CoRR, 2025)