CONCEPTS: New dynamic algorithm for de novo drug suggestion. - David A. Pearlman; Mark A. Murcko (J. Comput. Chem., 1993)

Free Energy Peturbation Calculations on Parallel Computers: Demonstrations of Scalable Linear Speedup. - Stephen E. DeBolt; David A. Pearlman; Peter A. Kollman (J. Comput. Chem., 1994)

Free Energy Derivatives: A New Method for Probing the Convergence Problem in Free Energy Calculations. - David A. Pearlman (J. Comput. Chem., 1994)

Alternative approaches to potential of mean force calculations: Free energy perturbation versus thermodynamic integration. Case study of some representative nonpolar interactions. - Christophe Chipot; Peter A. Kollman; David A. Pearlman (J. Comput. Chem., 1996)

Rigorous Free Energy Simulations in Virtual Screening. - Zoe Cournia; Bryce K. Allen; Thijs Beuming; David A. Pearlman; Brian K. Radak; Woody Sherman (J. Chem. Inf. Model., 2020)

Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery. - Tai-Sung Lee; Bryce K. Allen; Timothy J. Giese; Zhenyu Guo; Pengfei Li 003; Charles Lin; T. Dwight McGee Jr.; David A. Pearlman; Brian K. Radak; Yujun Tao; Hsu-Chun Tsai; Huafeng Xu; et al. (J. Chem. Inf. Model., 2020)

Quantum simulations of SARS-CoV-2 main protease Mpro enable high-quality scoring of diverse ligands. - Yuhang Wang; Sruthi Murlidaran; David A. Pearlman (J. Comput. Aided Mol. Des., 2021)