Confined polyelectrolytes: The complexity of a simple system. - Sandra C. C. Nunes; Marie Skepö; Alberto A. C. C. Pais (J. Comput. Chem., 2015)

Structural Characterization of Histatin 5-Spermidine Conjugates: A Combined Experimental and Theoretical Study. - Stephanie Jephthah; João Henriques; Carolina Cragnell; Sumant Puri; Mira Edgerton; Marie Skepö (J. Chem. Inf. Model., 2017)

Comparative Performance of Computer Simulation Models of Intrinsically Disordered Proteins at Different Levels of Coarse-Graining. - Eric Fagerberg; Marie Skepö (J. Chem. Inf. Model., 2023)

Deeper Insight of the Conformational Ensemble of Intrinsically Disordered Proteins. - Oskar Svensson; Michael J. Bakker; Marie Skepö (J. Chem. Inf. Model., 2024)

Multidimensional Decomposition and Ensemble Modeling of Histatin 1 and Its Siblings: Detailing Structure and Biological Function Using an Integrative Approach. - Oskar Svensson; Yuri Gerelli; Marie Skepö (J. Chem. Inf. Model., 2025)