Permeability Benchmarking: Guidelines for Comparing in Silico, in Vitro, and in Vivo Measurements. - Jorgensen, Christian; Linville, Raleigh M.; Galea, Ian; Lambden, Edward; Vögele, Martin; Chen, Charles; Troendle, Evan P.; Ruggiu, Fiorella; Ulmschneider, Martin B.; Schiøtt, Birgit; Lorenz, Christian D. (J. Chem. Inf. Model., 2025)

Creating Coarse-Grained Systems with COBY: Toward Higher Accuracy of Complex Biological Systems. - Andreasen, Mikkel D.; Souza, Paulo C. T.; Schiøtt, Birgit; Zuzic, Lorena (J. Chem. Inf. Model., 2025)

Lipid Modulation of a Class B GPCR: Elucidating the Modulatory Role of PI(4, 5)P2 Lipids. - Kjølbye, Lisbeth Ravnkilde; Sørensen, Lars; Yan, Jun; Berglund, Nils A.; Ferkinghoff-Borg, Jesper; Robinson, Carol V.; Schiøtt, Birgit (J. Chem. Inf. Model., 2022)

Beneficent and Maleficent Effects of Cations on Bufadienolide Binding to Na+, K+-ATPase. - Ladefoged, Lucy Kate; Schiøtt, Birgit; Fedosova, Natalya U. (J. Chem. Inf. Model., 2021)

General Protocol for Constructing Molecular Models of Nanodiscs. - Kjølbye, Lisbeth Ravnkilde; Maria, Leonardo De; Wassenaar, Tsjerk A.; Abdizadeh, Haleh; Marrink, Siewert J.; Ferkinghoff-Borg, Jesper; Schiøtt, Birgit (J. Chem. Inf. Model., 2021)

Molecular Modeling Investigation of the Interaction between Humicola insolens Cutinase and SDS Surfactant Suggests a Mechanism for Enzyme Inactivation. - Kjølbye, Lisbeth Ravnkilde; Laustsen, Anne; Vestergaard, Mikkel; Periole, Xavier; Maria, Leonardo De; Svendsen, Allan; Coletta, Andrea; Schiøtt, Birgit (J. Chem. Inf. Model., 2019)

A direct interaction of cholesterol with the dopamine transporter prevents its out-to-inward transition. - Zeppelin, Talia; Ladefoged, Lucy Kate; Sinning, Steffen; Periole, Xavier; Schiøtt, Birgit (PLoS Comput. Biol., 2018)

Molecular Docking with Ligand Attached Water Molecules. - Lie, Mette Alstrup; Thomsen, René; Pedersen, Christian N. S.; Schiøtt, Birgit; Christensen, Mikael H. (J. Chem. Inf. Model., 2011)

Unbiased Simulations Reveal the Inward-Facing Conformation of the Human Serotonin Transporter and Na+ Ion Release. - Koldsø, Heidi; Noer, Pernille; Grouleff, Julie; Autzen, Henriette Elisabeth; Sinning, Steffen; Schiøtt, Birgit (PLoS Comput. Biol., 2011)

A DFT study of solvation effects on the tautomeric equilibrium and catalytic ylide generation of thiamin models. - Lie, Mette Alstrup; Schiøtt, Birgit (J. Comput. Chem., 2008)