Practical Aspects of Free-Energy Calculations: A Review von Hansen, Niels, van Gunsteren, Wilfred F

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Validation of Molecular Simulation: An Overview of Issues von van Gunsteren, Wilfred F., Daura, Xavier, Hansen, Niels, Mark, Alan E., Oostenbrink, Chris, Riniker, Sereina, Smith, Lorna J.

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Molecular structure refinement based on residual dipolar couplings using magnetic-field rotational sampling von Pechlaner, Maria, van Gunsteren, Wilfred F., Smith, Lorna J., Hansen, Niels

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Algorithms to apply dihedral-angle constraints in molecular or stochastic dynamics simulations von Pechlaner, Maria, van Gunsteren, Wilfred F.

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On developing coarse-grained models for biomolecular simulation: a review von Riniker, Sereina, Allison, Jane R, van Gunsteren, Wilfred F

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A new force field for simulating phosphatidylcholine bilayers von Poger, David, Van Gunsteren, Wilfred F., Mark, Alan E.

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Molecular dynamics simulation or structure refinement of proteins: are solvent molecules required? A case study using hen lysozyme von Pechlaner, Maria, van Gunsteren, Wilfred F., Hansen, Niels, Smith, Lorna J.

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Definition and testing of the GROMOS force-field versions 54A7 and 54B7 von Schmid, Nathan, Eichenberger, Andreas P., Choutko, Alexandra, Riniker, Sereina, Winger, Moritz, Mark, Alan E., van Gunsteren, Wilfred F.

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Basic ingredients of free energy calculations: A review von Christ, Clara D, Mark, Alan E, van Gunsteren, Wilfred F

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The Roots of Bio‐Molecular Simulation: The Eight‐Week CECAM Workshop ‘Models for Protein Dynamics’ of 1976 von van Gunsteren, Wilfred F

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Multi-Resolution Simulation of Biomolecular Systems: A Review of Methodological Issues von Meier, Katharina, Choutko, Alexandra, Dolenc, Jozica, Eichenberger, Andreas P., Riniker, Sereina, van Gunsteren, Wilfred F.

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An improved simple polarisable water model for use in biomolecular simulation von Bachmann, Stephan J, van Gunsteren, Wilfred F

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On searching in, sampling of, and dynamically moving through conformational space of biomolecular systems: A review von Christen, Markus, van Gunsteren, Wilfred F

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On the use of 3J-coupling NMR data to derive structural information on proteins von Smith, Lorna J., van Gunsteren, Wilfred F., Stankiewicz, Bartosz, Hansen, Niels

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A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6 von Oostenbrink, Chris, Villa, Alessandra, Mark, Alan E., Van Gunsteren, Wilfred F.

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Deriving Structural Information from Experimentally Measured Data on Biomolecules von van Gunsteren, Wilfred F., Allison, Jane R., Daura, Xavier, Dolenc, Jožica, Hansen, Niels, Mark, Alan E., Oostenbrink, Chris, Rusu, Victor H., Smith, Lorna J.

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Methods for Classical-Mechanical Molecular Simulation in Chemistry: Achievements, Limitations, Perspectives von van Gunsteren, Wilfred F., Oostenbrink, Chris

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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 pH von Smith, Lorna J, Athill, Roya, van Gunsteren, Wilfred F, Hansen, Niels

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GROMOS polarizable charge-on-spring models for liquid urea: COS/U and COS/U2 von Lin, Zhixiong, Bachmann, Stephan J, van Gunsteren, Wilfred F

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On the use of a weak-coupling thermostat in replica-exchange molecular dynamics simulations von Lin, Zhixiong, van Gunsteren, Wilfred F

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