Binding of D- and L-captopril inhibitors to metallo–lactamase studied by polarizable molecular mechanics and quantum mechanics. - Jens Antony; Nohad Gresh; Lars Olsen; Lars Hemmingsen; Christopher J. Schofield; Rogert Bauer (J. Comput. Chem., 2002)

Quantum chemical geometry optimizations in proteins using crystallographic raw data. - Ulf Ryde; Lars Olsen; Kristina Nilsson (J. Comput. Chem., 2002)

Docking and scoring of metallo-β-lactamases inhibitors. - Lars Olsen; Ingrid Pettersson; Lars Hemmingsen; Hans-Werner Adolph; Flemming Steen Jørgensen (J. Comput. Aided Mol. Des., 2004)

A New Proof of Darboux's Theorem. - Lars Olsen (Am. Math. Mon., 2004)

QSAR Models for the Human H+/Peptide Symporter, hPEPT1: Affinity Prediction Using Alignment-Independent Descriptors. - Simon Birksø Larsen; Flemming Steen Jørgensen; Lars Olsen (J. Chem. Inf. Model., 2008)

Virtual Screening and Prediction of Site of Metabolism for Cytochrome P450 1A2 Ligands. - Poongavanam Vasanthanathan; Jozef Hritz; Olivier Taboureau; Lars Olsen; Flemming Steen Jørgensen; Nico P. E. Vermeulen; Chris Oostenbrink (J. Chem. Inf. Model., 2009)

The SMARTCyp cytochrome P450 metabolism prediction server. - Patrik Rydberg; David E. Gloriam; Lars Olsen (Bioinform., 2010)

Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods. - Paulius Mikulskis; Samuel Genheden; Patrik Rydberg; Lars Sandberg; Lars Olsen; Ulf Ryde (J. Comput. Aided Mol. Des., 2012)

A Robust Force Field Based Method for Calculating Conformational Energies of Charged Drug-Like Molecules. - Jacob Poehlsgaard; Kasper Harpsøe; Flemming Steen Jørgensen; Lars Olsen (J. Chem. Inf. Model., 2012)

RS-Predictor Models Augmented with SMARTCyp Reactivities: Robust Metabolic Regioselectivity Predictions for Nine CYP Isozymes. - Jed Zaretzki; Patrik Rydberg; Charles Bergeron; Kristin P. Bennett; Lars Olsen; Curt M. Breneman (J. Chem. Inf. Model., 2012)

Thermodynamic Characterization of New Positive Allosteric Modulators Binding to the Glutamate Receptor A2 Ligand-Binding Domain: Combining Experimental and Computational Methods Unravels Differences in Driving Forces. - Ann-Beth Nørholm; Pierre Francotte; Eric Goffin; Iuliana Botez; Laurence Danober; Pierre Lestage; Bernard Pirotte; Jette S. Kastrup; Lars Olsen; Chris Oostenbrink (J. Chem. Inf. Model., 2014)

Density Functional Theory Study on the Formation of Reactive Benzoquinone Imines by Hydrogen Abstraction. - Rasmus Leth; Patrik Rydberg; Flemming Steen Jørgensen; Lars Olsen (J. Chem. Inf. Model., 2015)

Mechanism of Cytochrome P450 17A1-Catalyzed Hydroxylase and Lyase Reactions. - Silvia Bonomo; Flemming Steen Jørgensen; Lars Olsen (J. Chem. Inf. Model., 2017)

SMARTCyp 3.0: enhanced cytochrome P450 site-of-metabolism prediction server. - Lars Olsen; Marco Montefiori; Khanhvi Phuc Tran; Flemming Steen Jørgensen (Bioinform., 2019)

Both Reactivity and Accessibility Are Important in Cytochrome P450 Metabolism: A Combined DFT and MD Study of Fenamic Acids in BM3 Mutants. - Rasmus Leth; Bogac Ercig; Lars Olsen; Flemming Steen Jørgensen (J. Chem. Inf. Model., 2019)

Kermut: Composite kernel regression for protein variant effects. - Peter Mørch Groth; Mads Herbert Kerrn; Lars Olsen; Jesper Salomon; Wouter Boomsma (NeurIPS, 2024)

Zero-shot protein stability prediction by inverse folding models: a free energy interpretation. - Jes Frellsen; Maher M. Kassem; Tone Bengtsen; Lars Olsen; Kresten Lindorff-Larsen; Jesper Ferkinghoff-Borg; Wouter Boomsma (CoRR, 2025)