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Comparison of enveloping distribution sampling and thermodynamic integration to calculate binding free energies of phenylethanolamine N-methyltransferase inhibitors

S. Riniker, C. Christ, N. Hansen, A. Mark, P. Nair, and W. van Gunsteren. The Journal of Chemical Physics, 135 (2): 024105 (July 2011)
DOI: 10.1063/1.3604534

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To differ between persons with the same name, the academic degree and the title of an important publication will be displayed. You can also use the button next to the name to display some publications already assigned to the person.

apl. Prof. Dr. -Ing. Niels Hansen University of Stuttgart

Replication Data for: Transferable Anisotropic Mie Potential Force Field for AlkanediolsM. Fleck, S. Darouich, N. Hansen, and J. Groß. Dataset, (2024)Related to: Fleck, Maximilian; Darouich, Samir; Hansen, Niels; Gross, Joachim (2024): Transferable Anisotropic Mie Potential Force Field for Alkanediols. In: The Journal of Physical Chemistry B, 128, 4792-4801. doi: 10.1021/acs.jpcb.4c00962.

Dr. -Ing. Annette Nielsen University of Stuttgart

Other publications of authors with the same name

Free Energy Calculation Methods and Rare Event Sampling Techniques for Biomolecular SimulationsJ. Smiatek, N. Hansen, and J. Kastner. Simulating Enzyme Reactivity: Computational Methods in Enzyme Catalysis, The Royal Society of Chemistry, (2017)Predicting and Rationalizing the Soret Coefficient of Binary Lennard-Jones Mixtures in the Liquid StateN. Zimmermann, G. Guevara-Carrion, J. Vrabec, and N. Hansen. Advanced theory and simulations, 5 (11): 2200311 (2022)PoreMS : a software tool for generating silica pore models with user-defined surface functionalisation and pore dimensionsH. Kraus, J. Rybka, A. Höltzel, N. Trebel, U. Tallarek, and N. Hansen. Molecular simulation, 47 (4): 306-316 (2021)Calculation of binding affinities for linear alcohols to alpha-cyclodextrin by twin-system enveloping distribution sampling simulationsJ. Gebhardt, and N. Hansen. Fluid phase equilibria, (2016)Interpretation of Seemingly Contradictory Data: Low NMR S-2 Order Parameters Observed in Helices and High NMR S-2 Order Parameters in Disordered Loops of the Protein hGH at Low pHL. Smith, R. Athill, W. van Gunsteren, and N. Hansen. Chemistry - a European journal, 23 (40): 9585-9591 (2017)Molecular dynamics simulation or structure refinement of proteins : are solvent molecules required? A case study using hen lysozymeM. Pechlaner, W. Gunsteren, N. Hansen, and L. Smith. European biophysics journal, 51 (3): 265-282 (2022)Combining Molecular Dynamics and Machine Learning to Predict Self-Solvation Free Energies and Limiting Activity CoefficientsJ. Gebhardt, M. Kiesel, S. Riniker, and N. Hansen. Journal of chemical information and modeling, 60 (11): 5319-5330 (2020)Free energy calculation methods and rare event sampling techniques for biomolecular simulationsJ. Smiatek, N. Hansen, and J. Kästner. Simulating enzyme reactivity : Computational methods in enzyme catalysis, 9, The Royal Society of Chemistry, Cambridge, (2017)Validation of Molecular Simulation : an Overview of IssuesW. van Gunsteren, X. Daura, N. Hansen, A. Mark, C. Oostenbrink, S. Riniker, and L. Smith. Angewandte Chemie International Edition, 57 (4): 884-902 (2018)Thermophysical properties of glyceline-water mixtures investigated by molecular modellingJ. Baz, C. Held, J. Pleiss, and N. Hansen. Physical Chemistry Chemical Physics, 21 (12): 6467-6476 (2019)

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Disambiguation of "Hansen, Niels"

Please choose a person to relate this publication to

apl. Prof. Dr. -Ing. Niels Hansen University of Stuttgart

Dr. -Ing. Annette Nielsen University of Stuttgart

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