Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin-DNA duplex complexes in aqueous solution. - Niels Hansen; Jozica Dolenc; Matthias Knecht; Sereina Riniker; Wilfred F. van Gunsteren (J. Comput. Chem., 2012)

Comparison of free-energy methods using a tripeptide-water model system. - Manuela Maurer; Niels Hansen; Chris Oostenbrink (J. Comput. Chem., 2018)

Overcoming Convergence Issues in Free-Energy Calculations of Amide-to-Ester Mutations in the Pin1-WW Domain. - Daniel Markthaler; Hamzeh Kraus; Niels Hansen (J. Chem. Inf. Model., 2018)

Assessing Adaptive Attacks Against Trained JavaScript Classifiers. - Niels Hansen; Lorenzo De Carli; Drew Davidson (SecureComm (1), 2020)

Combining Molecular Dynamics and Machine Learning to Predict Self-Solvation Free Energies and Limiting Activity Coefficients. - Julia Gebhardt; Matthias Kiesel; Sereina Riniker; Niels Hansen (J. Chem. Inf. Model., 2020)

Identification of Partially Observed Linear Causal Models: Graphical Conditions for the Non-Gaussian and Heterogeneous Cases. - Jeffrey Adams; Niels Hansen; Kun Zhang 001 (NeurIPS, 2021)

Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange. - Daniel Markthaler; Hamzeh Kraus; Niels Hansen (J. Comput. Aided Mol. Des., 2022)

Molecular Structure Refinement Based on Residual Dipolar Couplings: A Comparison of the Molecular Rotational-Sampling Method with the Alignment-Tensor Approach. - Maria Pechlaner; Wilfred F. van Gunsteren; Lorna J. Smith; Bartosz Stankiewicz; Lukas N. Wirz; Niels Hansen (J. Chem. Inf. Model., 2024)

Physics-Informed Multifidelity Gaussian Process: Modeling the Effect of Water and Temperature on the Viscosity of a Deep Eutectic Solvent. - Maximilian Fleck; Samir Darouich; Jürgen Pleiss; Niels Hansen; Marcelle B. M. Spera (J. Chem. Inf. Model., 2025)

Correction to "Molecular Structure Refinement Based on Residual Dipolar Couplings: A Comparison of the Molecular Rotational-Sampling Method with the Alignment-Tensor Approach". - Maria Pechlaner; Wilfred F. van Gunsteren; Lorna J. Smith; Bartosz Stankiewicz; Lukas N. Wirz; Niels Hansen (J. Chem. Inf. Model., 2025)

Comment on "Advancing material property prediction: using physics-informed machine learning models for viscosity". - Maximilian Fleck; Samir Darouich; Marcelle B. M. Spera; Niels Hansen (J. Cheminformatics, 2025)