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

Membrane Permeability in Cyclic Peptides is Modulated by Core Conformations. - Flaviu S. Cipcigan; Paul Smith; Jason Crain; Anders Hogner; Leonardo De Maria; Antonio Llinàs; Ekaterina Ratkova (J. Chem. Inf. Model., 2021)

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

Virtual Screening Expands the Non-Natural Amino Acid Palette for Peptide Optimization. - Kosala Amarasinghe; Leonardo De Maria; Christian Tyrchan; Leif A. Eriksson; Jens Sadowski; Dusan Petrovic (J. Chem. Inf. Model., 2022)

Impact of PROTAC Linker Plasticity on the Solution Conformations and Dissociation of the Ternary Complex. - Dhanushka Weerakoon; Rodrigo J. Carbajo; Leonardo De Maria; Christian Tyrchan; Hongtao Zhao (J. Chem. Inf. Model., 2022)

PepINVENT: Generative peptide design beyond the natural amino acids. - Gökçe Geylan; Jon Paul Janet; Alessandro Tibo; Jiazhen He; Atanas Patronov; Mikhail Kabeshov; Florian David; Werngard Czechtizky; Ola Engkvist; Leonardo De Maria (CoRR, 2024)

Mask prior-guided denoising diffusion improves inverse protein folding. - Peizhen Bai; Filip Miljkovic; Xianyuan Liu; Leonardo De Maria; Rebecca Croasdale-Wood; Owen J. L. Rackham; Haiping Lu (CoRR, 2024)