Philippe H Hünenberger

发表

Local Elevation Umbrella Sampling Applied to the Calculation of Alchemical Free-Energy Changes via λ-Dynamics: The λ-LEUS Scheme.

Noah S Bieler, Rico Häuselmann, Philippe H Hünenberger, 2014, Journal of chemical theory and computation.

Wilfred van Gunsteren: 35 Years of Biomolecular Simulation.

Alan E Mark, Philippe H Hünenberger, Herman J C Berendsen, 2012, Journal of chemical theory and computation.

Molecular dynamics simulations of a reversibly folding beta-heptapeptide in methanol: influence of the treatment of long-range electrostatic interactions.

Xavier Daura, Mika A. Kastenholz, Vincent Kräutler, 2009, The journal of physical chemistry. B.

Explicit-solvent molecular dynamics simulations of the polysaccharide schizophyllan in water.

Wilfred F van Gunsteren, Serge Stoll, Wolfgang Damm, 2007, Biophysical journal.

Conformational and dynamical properties of disaccharides in water: a molecular dynamics study.

Wilfred F van Gunsteren, Riccardo Baron, Martin Müller, 2006, Biophysical journal.

Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects.

David L Mobley, Ken A Dill, Philippe H Hünenberger, 2013, The Journal of chemical physics.

Martini Coarse-Grained Force Field: Extension to Carbohydrates.

Siewert J Marrink, Philippe H Hünenberger, Lubbert Dijkhuizen, 2009, Journal of chemical theory and computation.

Interaction of the disaccharide trehalose with a phospholipid bilayer: a molecular dynamics study.

Roberto D Lins, Philippe H Hünenberger, P. Hünenberger, 2004, Biophysical journal.

Use of molecular dynamics in the design and structure determination of a photoinducible beta-hairpin.

Wilfred F van Gunsteren, Donald Hilvert, Vincent Kräutler, 2005, Journal of the American Chemical Society.

Comparison of atomic-level and coarse-grained models for liquid hydrocarbons from molecular dynamics configurational entropy estimates.

Wilfred F van Gunsteren, Riccardo Baron, Philippe H Hünenberger, 2006, The journal of physical chemistry. B.

Computation of methodology-independent ionic solvation free energies from molecular simulations. I. The electrostatic potential in molecular liquids.

Mika A. Kastenholz, Philippe H Hünenberger, P. Hünenberger, 2006, The Journal of chemical physics.

Computation of methodology-independent ionic solvation free energies from molecular simulations. II. The hydration free energy of the sodium cation.

Mika A. Kastenholz, Philippe H Hünenberger, P. Hünenberger, 2006, The Journal of chemical physics.

Biomolecular modeling: Goals, problems, perspectives.

Wilfred F van Gunsteren, Chris Oostenbrink, Xavier Daura, 2006, Angewandte Chemie.

On the ambiguity of conformational states: A B&S-LEUS simulation study of the helical conformations of decaalanine in water.

Noah S. Bieler, Noah S Bieler, Philippe H Hünenberger, 2015, The Journal of chemical physics.

Molecular dynamics simulations of the native and partially folded states of ubiquitin: Influence of methanol cosolvent, pH, and temperature on the protein structure and dynamics

Wilfred F van Gunsteren, Philippe H Hünenberger, W. V. van Gunsteren, 2007, Protein science : a publication of the Protein Society.

Combining the lattice-sum and reaction-field approaches for evaluating long-range electrostatic interactions in molecular simulations.

Tim N. Heinz, Philippe H Hünenberger, P. Hünenberger, 2005, The Journal of chemical physics.

The transition between the B and Z conformations of DNA investigated by targeted molecular dynamics simulations with explicit solvation.

Philippe H Hünenberger, P. Hünenberger, T. Schwartz, 2006, Biophysical journal.

Ball-and-Stick Local Elevation Umbrella Sampling: Molecular Simulations Involving Enhanced Sampling within Conformational or Alchemical Subspaces of Low Internal Dimensionalities, Minimal Irrelevant Volumes, and Problem-Adapted Geometries.

Philippe H Hünenberger, Halvor S Hansen, 2010, Journal of chemical theory and computation.

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

Björn Dahlgren, Maria M. Reif, Philippe H Hünenberger, 2012, Journal of chemical theory and computation.

Molecular dynamics simulations of a double unit cell in a protein crystal: Volume relaxation at constant pressure and correlation of motions between the two unit cells

Wilfred F van Gunsteren, Philippe H Hünenberger, W. V. van Gunsteren, 2002, Proteins.

Theoretical Investigation of Solvent Effects on Glycosylation Reactions: Stereoselectivity Controlled by Preferential Conformations of the Intermediate Oxacarbenium-Counterion Complex.

Wilfred F van Gunsteren, Hiroko Satoh, Shino Manabe, 2010, Journal of chemical theory and computation.

Communication: estimating the initial biasing potential for λ-local-elevation umbrella-sampling (λ-LEUS) simulations via slow growth.

Noah S Bieler, Philippe H Hünenberger, 2014, The Journal of chemical physics.

Conformational properties of glucose-based disaccharides investigated using molecular dynamics simulations with local elevation umbrella sampling.

Riccardo Baron, Halvor S. Hansen, Philippe H Hünenberger, 2010, Carbohydrate research.

Multistate λ-local-elevation umbrella-sampling (MS-λ-LEUS): method and application to the complexation of cations by crown ethers.

Noah S. Bieler, Noah S Bieler, Philippe H Hünenberger, 2015, Journal of chemical theory and computation.

Computation of methodology-independent single-ion solvation properties from molecular simulations. III. Correction terms for the solvation free energies, enthalpies, entropies, heat capacities, volumes, compressibilities, and expansivities of solvated ions.

Maria M. Reif, Philippe H Hünenberger, P. Hünenberger, 2011, The Journal of chemical physics.

Effect of trehalose on a phospholipid membrane under mechanical stress.

Philippe H Hünenberger, P. Hünenberger, Cristina S Pereira, 2008, Biophysical journal.

Calculation of relative free energies for ligand-protein binding, solvation, and conformational transitions using the GROMOS software.

Wilfred F van Gunsteren, Chris Oostenbrink, Sereina Riniker, 2011, The journal of physical chemistry. B.

Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water.

Maria M. Reif, Philippe H Hünenberger, P. Hünenberger, 2011, The Journal of chemical physics.