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Calculation of Derivative Thermodynamic Hydration and Aqueous Partial Molar Properties of Ions Based on Atomistic Simulations

B. Dahlgren, M. Reif, P. HÃ¼nenberger, und N. Hansen. Journal of Chemical Theory and Computation, 8 (10): 3542--3564 (Oktober 2012)
DOI: 10.1021/ct300260q

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

Transferable Anisotropic Mie Potential Force Field for AlkanediolsM. Fleck, S. Darouich, N. Hansen, und J. Gross. The Journal of Physical Chemistry B, 128 (19): 4792–4801 (Mai 2024)

Dr. -Ing. Annette Nielsen University of Stuttgart

Weitere Publikationen von Autoren mit dem selben Namen

Free Energy Calculation Methods and Rare Event Sampling Techniques for Biomolecular SimulationsJ. Smiatek, N. Hansen, und 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, und 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, und 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, und 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, und 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, und 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, und 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, und 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, und 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, und N. Hansen. Physical Chemistry Chemical Physics, 21 (12): 6467-6476 (2019)