Using multistate free energy techniques to improve the efficiency of replica exchange accelerated molecular dynamics. - Mikolai Fajer; Robert V. Swift; James Andrew McCammon (J. Comput. Chem., 2009)

Generalized scalable multiple copy algorithms for molecular dynamics simulations in NAMD. - Wei Jiang; James C. Phillips; Lei Huang 019; Mikolai Fajer; Yilin Meng; James C. Gumbart; Yun Luo; Klaus Schulten; Benoît Roux (Comput. Phys. Commun., 2014)

Leveraging the Thermodynamics of Protein Conformations in Drug Discovery. - Bin W. Zhang; Mikolai Fajer; Wei Chen; Francesca Moraca; Lingle Wang (J. Chem. Inf. Model., 2025)