Lignin Biosynthesis and Degradation - a Major Challenge for Computational Chemistry. - Bo Durbeej; Yan-Ni Wang; Leif A. Eriksson (VECPAR, 2002)

Ribonucleotide activation by enzyme ribonucleotide reductase: Understanding the role of the enzyme. - Nuno M. F. S. A. Cerqueira; Pedro Alexandrino Fernandes; Leif A. Eriksson; Maria João Ramos (J. Comput. Chem., 2004)

The first branching point in porphyrin biosynthesis: A systematic docking, molecular dynamics and quantum mechanical/molecular mechanical study of substrate binding and mechanism of uroporphyrinogen-III decarboxylase. - Eric A. C. Bushnell; Edvin Erdtman; Jorge Llano; Leif A. Eriksson; James W. Gauld (J. Comput. Chem., 2011)

Conformational Enantiomerization and Estrogen Receptor α Binding of Anti-Cancer Drug Tamoxifen and Its Derivatives. - Li Gao; Yaoquan Tu; Pia Wegman; Sten Wingren; Leif A. Eriksson (J. Chem. Inf. Model., 2011)

A Mechanistic Hypothesis for the Cytochrome P450-Catalyzed Cis-Trans Isomerization of 4-Hydroxytamoxifen: An Unusual Redox Reaction. - Li Gao; Yaoquan Tu; Pia Wegman; Sten Wingren; Leif A. Eriksson (J. Chem. Inf. Model., 2011)

Computational Evidence for the Role of Arabidopsis thaliana UVR8 as UV-B Photoreceptor and Identification of Its Chromophore Amino Acids. - Min Wu; Elin Grahn; Leif A. Eriksson; Åke Strid (J. Chem. Inf. Model., 2011)

Homology Models of Human All-Trans Retinoic Acid Metabolizing Enzymes CYP26B1 and CYP26B1 Spliced Variant. - Patricia Saenz-Méndez; Ali Ateia Elmabsout; Helena Sävenstrand; Mohamed Khalid Alhaj Awadalla; Åke Strid; Allan Sirsjö; Leif A. Eriksson (J. Chem. Inf. Model., 2012)

Interactions and Stabilities of the UV RESISTANCE LOCUS8 (UVR8) Protein Dimer and Its Key Mutants. - Min Wu; Åke Strid; Leif A. Eriksson (J. Chem. Inf. Model., 2013)

Improved homology model of cyclohexanone monooxygenase from Acinetobacter calcoaceticus based on multiple templates. - Eduardo Bermúdez; Oscar N. Ventura; Leif A. Eriksson; Patricia Saenz-Méndez (Comput. Biol. Chem., 2014)

Structures, Properties, and Dynamics of Intermediates in eEF2-Diphthamide Biosynthesis. - Jean-Marc Billod; Patricia Saenz-Méndez; Anders Blomberg; Leif A. Eriksson (J. Chem. Inf. Model., 2016)

QM/MM Studies of Dph5 - A Promiscuous Methyltransferase in the Eukaryotic Biosynthetic Pathway of Diphthamide. - Johanna Hörberg; Patricia Saenz-Méndez; Leif A. Eriksson (J. Chem. Inf. Model., 2018)

Reconstruction of the Fas-Based Death-Inducing Signaling Complex (DISC) Using a Protein-Protein Docking Meta-Approach. - Sayyed Jalil Mahdizadeh; Melissa Thomas; Leif A. Eriksson (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)

QM/MM Well-Tempered Metadynamics Study of the Mechanism of XBP1 mRNA Cleavage by Inositol Requiring Enzyme 1α RNase. - Sayyed Jalil Mahdizadeh; Emil Pålsson; Antonio Carlesso; Eric Chevet; Leif A. Eriksson (J. Chem. Inf. Model., 2022)

Dynamics of 5R-Tg Base Flipping in DNA Duplexes Based on Simulations─Agreement with Experiments and Beyond. - Shu dong Wang; Leif A. Eriksson; Ru bo Zhang (J. Chem. Inf. Model., 2022)

Structural Insights into Pseudomonas aeruginosa Exotoxin A-Elongation Factor 2 Interactions: A Molecular Dynamics Study. - Asma Gholami; Dariush Minai-Tehrani; Sayyed Jalil Mahdizadeh; Patricia Saenz-Méndez; Leif A. Eriksson (J. Chem. Inf. Model., 2023)

Multiscale In Silico Study of the Mechanism of Activation of the RtcB Ligase by the PTP1B Phosphatase. - Sayyed Jalil Mahdizadeh; Michael Stier; Antonio Carlesso; Aurore Lamy; Melissa Thomas; Leif A. Eriksson (J. Chem. Inf. Model., 2024)

Mechanism of Dual-Site Recognition in a Classic DNA Aptamer. - Yun-Peng Wang; Leif A. Eriksson; Ru-Bo Zhang (J. Chem. Inf. Model., 2024)

iScore: A ML-Based Scoring Function for De Novo Drug Discovery. - Sayyed Jalil Mahdizadeh; Leif A. Eriksson (J. Chem. Inf. Model., 2025)