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Philippe H. Hünenberger

Philippe H. Hünenberger

D-Index & Metrics

Chemistry

D-Index
63
Citations
17574
World Ranking
8302
National Ranking
171

Overview

Philippe H. Hünenberger is affiliated with ETH Zurich in Switzerland and is active in research at the intersection of physics and chemistry. Their work covers a range of topics within these main fields of study:

  • Physics and Astronomy
  • Chemistry

Their research spans multiple subfields, including:

  • Atomic and Molecular Physics, and Optics
  • Molecular Biology
  • Organic Chemistry
  • Materials Chemistry
  • Physical and Theoretical Chemistry

Hünenberger's scientific focus centers on areas such as:

  • Spectroscopy and Quantum Chemical Studies
  • Protein Structure and Dynamics
  • Advanced Chemical Physics Studies
  • Chemical Thermodynamics and Molecular Structure
  • Computational Drug Discovery Methods
  • Phase Equilibria and Thermodynamics
  • Material Dynamics and Properties

The scientist has contributed to a range of peer-reviewed articles, with recent publications including:

  • "Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies" (2020), Journal of Chemical Theory and Computation
  • "Interfacial solvation can explain attraction between like-charged objects in aqueous solution" (2020), The Journal of Chemical Physics
  • "Overcoming Orthogonal Barriers in Alchemical Free Energy Calculations: On the Relative Merits of λ-Variations, λ-Extrapolations, and Biasing" (2020), Journal of Chemical Theory and Computation
  • "Reaction-field electrostatics in molecular dynamics simulations: development of a conservative scheme compatible with an atomic cutoff" (2020), Physical Chemistry Chemical Physics
  • "Evaluation of nine condensed-phase force fields of the GROMOS, CHARMM, OPLS, AMBER, and OpenFF families against experimental cross-solvation free energies" (2021), Physical Chemistry Chemical Physics

The most frequent venues for Philippe H. Hünenberger's publications are:

  • Journal of Chemical Theory and Computation
  • The Journal of Chemical Physics
  • Physical Chemistry Chemical Physics
  • The Journal of Physical Chemistry B
  • Journal of Chemical Information and Modeling

Collaboration is a notable aspect of Hünenberger's work, with frequent co-authors including:

  • Sereina Riniker
  • Marina P. Oliveira
  • Salomé R. Rieder
  • Alžbeta Kubincová
  • Bruno A. C. Horta

Best Publications

  • The GROMOS Biomolecular Simulation Program Package

    W.R.P. Scott;P.H. Hunenberger;I.G. Tironi;A.E. Mark

  • A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations

    Vincent Kräutler;Wilfred F. van Gunsteren;Philippe H. Hünenberger

  • The GROMOS software for biomolecular simulation: GROMOS05

    Markus Christen;Philippe H. Hünenberger;Dirk Bakowies;Riccardo Baron

  • Thermostat Algorithms for Molecular Dynamics Simulations

    Philippe H. Hünenberger

  • Biomolecular modeling: Goals, problems, perspectives.

    Wilfred F. van Gunsteren;Dirk Bakowies;Riccardo Baron;Indira Chandrasekhar

  • Fluctuation and Cross-correlation Analysis of Protein Motions Observed in Nanosecond Molecular Dynamics Simulations

    P.H. Hunenberger;A.E. Mark;W.F.van Gunsteren

  • Comparison of four methods to compute the dielectric permittivity of liquids from molecular dynamics simulations

    Tim N. Heinz;Wilfred F. van Gunsteren;Philippe H. Hünenberger

  • Ewald artifacts in computer simulations of ionic solvation and ion–ion interaction: A continuum electrostatics study

    Philippe H. Hünenberger;J. Andrew McCammon

  • Martini Coarse-Grained Force Field: Extension to Carbohydrates

    Cesar A. López;Andrzej J. Rzepiela;Alex H. de Vries;Lubbert Dijkhuizen

  • Molecular Dynamics Simulations of a Polyalanine Octapeptide under Ewald Boundary Conditions: Influence of Artificial Periodicity on Peptide Conformation

    Wolfgang Weber;Philippe H. Hünenberger, ,‡ and;J. Andrew McCammon

  • A new GROMOS force field for hexopyranose-based carbohydrates

    Roberto D. Lins;Philippe H. Hünenberger

  • Effect of artificial periodicity in simulations of biomolecules under Ewald boundary conditions: a continuum electrostatics study.

    P.H. Hünenberger;J.A. McCammon

  • 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

    Gabriel J. Rocklin;David L. Mobley;Ken A. Dill;Philippe H. Hünenberger

  • Trehalose-protein interaction in aqueous solution.

    Roberto D. Lins;Cristina S. Pereira;Philippe H. Hünenberger

  • New Interaction Parameters for Charged Amino Acid Side Chains in the GROMOS Force Field

    Maria M. Reif;Philippe H. Hünenberger;Chris Oostenbrink

  • 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

  • A reoptimized GROMOS force field for hexopyranose‐based carbohydrates accounting for the relative free energies of ring conformers, anomers, epimers, hydroxymethyl rotamers, and glycosidic linkage conformers

    Halvor S. Hansen;Philippe H. Hünenberger

  • Interaction of the Disaccharide Trehalose with a Phospholipid Bilayer: A Molecular Dynamics Study

    Cristina S. Pereira;Roberto D. Lins;Indira Chandrasekhar;Luiz Carlos G. Freitas

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

    M. A. Kastenholz;Philippe H. Hünenberger

  • An improved nucleic acid parameter set for the GROMOS force field.

    Thereza A. Soares;Philippe H. Hünenberger;Mika A. Kastenholz;Vincent Kräutler

  • The GROMOS96 Manual and User Guide

    W.F. Van Gunsteren;S.R. Billeter;A.A. Eising;P.H. Hunenberger

Frequent Co-Authors

Alan E. Mark
Alan E. Mark University of Queensland
Chris Oostenbrink
Chris Oostenbrink BOKU University
J. Andrew McCammon
J. Andrew McCammon University of California, San Diego
Nico F. A. van der Vegt
Nico F. A. van der Vegt Technical University of Darmstadt
Nathan A. Baker
Nathan A. Baker Pacific Northwest National Laboratory
Thomas Huber
Thomas Huber Australian National University
Francesc X. Avilés
Francesc X. Avilés Autonomous University of Barcelona
Susan S. Taylor
Susan S. Taylor University of California, San Diego
Paul I. W. de Bakker
Paul I. W. de Bakker Vertex Pharmaceuticals (United Kingdom)

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