A gradient-directed Monte Carlo approach for protein design. - Xiangqian Hu; Hao Hu; David N. Beratan; Weitao Yang (J. Comput. Chem., 2010)

Exploring biological electron transfer pathway dynamics with the Pathways Plugin for VMD. - Ilya A. Balabin; Xiangqian Hu; David N. Beratan (J. Comput. Chem., 2012)

Strategy To Discover Diverse Optimal Molecules in the Small Molecule Universe. - Chetan Rupakheti; Aaron Virshup; Weitao Yang; David N. Beratan (J. Chem. Inf. Model., 2015)

Using machine learning to map simulated noisy and laser-limited multidimensional spectra to molecular electronic couplings. - Jonathan D. Schultz; Kelsey A. Parker; Bashir Sbaiti; David N. Beratan (CoRR, 2025)