Atomistic insight into chondroitin-6-sulfate glycosaminoglycan chain through quantum mechanics calculations and molecular dynamics simulation. - G. Cilpa; Marja T. Hyvönen; Artturi Koivuniemi; M.-L. Riekkola (J. Comput. Chem., 2010)

Lipid Exchange Mechanism of the Cholesteryl Ester Transfer Protein Clarified by Atomistic and Coarse-grained Simulations. - Artturi Koivuniemi; Timo Vuorela; Petri T. Kovanen; Ilpo Vattulainen; Marja T. Hyvönen (PLoS Comput. Biol., 2012)

How Anacetrapib Inhibits the Activity of the Cholesteryl Ester Transfer Protein? Perspective through Atomistic Simulations. - Tarja Äijänen; Artturi Koivuniemi; Matti Javanainen; Sami Rissanen; Tomasz Róg; Ilpo Vattulainen (PLoS Comput. Biol., 2014)

Rigorous Computational Study Reveals What Docking Overlooks: Double Trouble from Membrane Association in Protein Kinase C Modulators. - Saara Lautala; Riccardo Provenzani; Artturi Koivuniemi; Waldemar Kulig; Virpi Talman; Tomasz Róg; Raimo K. Tuominen; Jari Yli-Kauhaluoma; Alex Bunker (J. Chem. Inf. Model., 2020)

Positive allosteric modulators of lecithin: Cholesterol acyltransferase adjust the orientation of the membrane-binding domain and alter its spatial free energy profile. - Akseli Niemelä; Artturi Koivuniemi (PLoS Comput. Biol., 2021)

Systematic evaluation of lecithin:cholesterol acyltransferase binding sites in apolipoproteins via peptide based nanodiscs: regulatory role of charged residues at positions 4 and 7. - Akseli Niemelä; Artturi Koivuniemi (PLoS Comput. Biol., 2024)

Combination of Molecular Dynamics Simulations and Machine Learning Reveals Structural Characteristics of Stereochemistry-Specific Interdigitation of Synthetic Monomycoloyl Glycerol Analogs. - Suvi Heinonen; Artturi Koivuniemi; Matthew Davies; Mikko Karttunen; Camilla Foged; Alex Bunker (J. Chem. Inf. Model., 2025)