Creating Artificial Binding Pocket Boundaries To Improve the Efficiency of Flexible Ligand Docking. - W. Michael Brown; David L. Vander Jagt (J. Chem. Inf. Model., 2004)

Inverse Design of Large Molecules using Linear Diophantine Equations. - Shawn Martin; W. Michael Brown; Jean-Loup Faulon; Derick C. Weis; Donald P. Visco (CSB Workshops, 2005)

A deterministic algorithm for constrained enumeration of transmembrane protein folds. - W. Michael Brown; Jean-Loup Faulon; Ken Sale (Comput. Biol. Chem., 2005)

Reverse engineering chemical structures from molecular descriptors: how many solutions? - Jean-Loup Faulon; W. Michael Brown; Shawn Martin (J. Comput. Aided Mol. Des., 2005)

Designing Novel Polymers with Targeted Properties Using the Signature Molecular Descriptor. - W. Michael Brown; Shawn Martin; Mark D. Rintoul; Jean-Loup Faulon (J. Chem. Inf. Model., 2006)

Optimal Neuronal Tuning for Finite Stimulus Spaces. - W. Michael Brown; Alex Bäcker (Neural Comput., 2006)

Efficient Calculation of Molecular Properties from Simulation Using Kernel Molecular Dynamics. - W. Michael Brown; Ariella Sasson; Donald R. Bellew; Lucy A. Hunsaker; Shawn Martin; Andrei Leitão; Lorraine M. Deck; David L. Vander Jagt; Tudor I. Oprea (J. Chem. Inf. Model., 2008)

Disparate data fusion for protein phosphorylation prediction. - Genetha A. Gray; Pamela J. Williams; W. Michael Brown; Jean-Loup Faulon; Kenneth L. Sale (Ann. Oper. Res., 2010)

OpenOrd: an open-source toolbox for large graph layout. - Shawn Martin; W. Michael Brown; Richard Klavans; Kevin W. Boyack (Visualization and Data Analysis, 2011)

Implementing molecular dynamics on hybrid high performance computers - short range forces. - W. Michael Brown; Peng Wang; Steven J. Plimpton; Arnold N. Tharrington (Comput. Phys. Commun., 2011)

Implementing molecular dynamics on hybrid high performance computers - Particle-particle particle-mesh. - W. Michael Brown; Axel Kohlmeyer; Steven J. Plimpton; Arnold N. Tharrington (Comput. Phys. Commun., 2012)

An Evaluation of Molecular Dynamics Performance on the Hybrid Cray XK6 Supercomputer. - W. Michael Brown; Trung Dac Nguyen; Miguel Fuentes-Cabrera; Jason D. Fowlkes; Philip D. Rack; Mark Berger; Arthur S. Bland (ICCS, 2012)

Implementing molecular dynamics on hybrid high performance computers - Three-body potentials. - W. Michael Brown; Masako Yamada (Comput. Phys. Commun., 2013)

Accelerated application development: The ORNL Titan experience. - Wayne Joubert; Rick Archibald; Mark A. Berrill; W. Michael Brown; Markus Eisenbach 002; Ray W. Grout; Jeff Larkin; John M. Levesque; Bronson Messer; Matthew R. Norman; Bobby Philip; Ramanan Sankaran; et al. (Comput. Electr. Eng., 2015)

Genetic algorithm based task reordering to improve the performance of batch scheduled massively parallel scientific applications. - Ramanan Sankaran; Jordan Angel; W. Michael Brown (Concurr. Comput. Pract. Exp., 2015)

Optimizing legacy molecular dynamics software with directive-based offload. - W. Michael Brown; Jan-Michael Y. Carrillo; Nitin Gavhane; Foram M. Thakkar; Steven J. Plimpton (Comput. Phys. Commun., 2015)

Increasing molecular dynamics simulation rates with an 8-fold increase in electrical power efficiency. - W. Michael Brown; Andrey Semin; Michael Hebenstreit; Sergey Khvostov; Karthik Raman; Steven J. Plimpton (SC, 2016)

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. - Aidan P. Thompson; Hasan Metin Aktulga; Richard Berger; Dan S. Bolintineanu; W. Michael Brown; Paul S. Crozier; Pieter J. in 't Veld; Axel Kohlmeyer; Stan G. Moore; Trung Dac Nguyen; Ray Shan; Mark J. Stevens; et al. (Comput. Phys. Commun., 2022)