Niels Hansen - researchr alias

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Viewing Publication 1 - 7 from 7

2022

Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchangeDaniel Markthaler, Hamzeh Kraus, Niels Hansen. jcamd, 36(1):1-9, 2022. [doi]

2021

Identification of Partially Observed Linear Causal Models: Graphical Conditions for the Non-Gaussian and Heterogeneous CasesJeffrey Adams, Niels Hansen, Kun Zhang. nips 2021: 22822-22833 [doi]

2020

Combining Molecular Dynamics and Machine Learning to Predict Self-Solvation Free Energies and Limiting Activity CoefficientsJulia Gebhardt, Matthias Kiesel, Sereina Riniker, Niels Hansen. jcisd, 60(11):5319-5330, 2020. [doi]

Assessing Adaptive Attacks Against Trained JavaScript ClassifiersNiels Hansen, Lorenzo De Carli, Drew Davidson. securecomm 2020: 190-210 [doi]

2018

Overcoming Convergence Issues in Free-Energy Calculations of Amide-to-Ester Mutations in the Pin1-WW DomainDaniel Markthaler, Hamzeh Kraus, Niels Hansen. jcisd, 58(11):2305-2318, 2018. [doi]

Comparison of free-energy methods using a tripeptide-water model systemManuela Maurer, Niels Hansen, Chris Oostenbrink. jcc, 39(26):2226-2242, 2018. [doi]

2012

Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin-DNA duplex complexes in aqueous solutionNiels Hansen, Jozica Dolenc, Matthias Knecht, Sereina Riniker, Wilfred F. van Gunsteren. jcc, 33(6):640-651, 2012. [doi]

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