Characterization of Biaryl Torsional Energetics and its Treatment in OPLS All-Atom Force Fields. - Markus K. Dahlgren; Patric Schyman; Julian Tirado-Rives; William L. Jorgensen (J. Chem. Inf. Model., 2013)

Accurate Binding Free Energy Predictions in Fragment Optimization. - Thomas B. Steinbrecher; Markus K. Dahlgren; Daniel Cappel; Teng Lin; Lingle Wang; Goran Krilov; Robert Abel; Richard A. Friesner; Woody Sherman (J. Chem. Inf. Model., 2015)

Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors. - Kyle D. Konze; Pieter H. Bos; Markus K. Dahlgren; Karl Leswing; Ivan Tubert-Brohman; Andrea Bortolato; Braxton Robbason; Robert Abel; Sathesh Bhat (J. Chem. Inf. Model., 2019)