Berk Hess

Research interests

Publications

• GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers

  SoftwareX · 2015 · https://doi.org/10.1016/j.softx.2015.06.001

• Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS

  Lecture notes in computer science · 2015 · 10.1007/978-3-319-15976-8_1

• Direct-Space Corrections Enable Fast and Accurate Lorentz–Berthelot Combination Rule Lennard-Jones Lattice Summation

  Journal of Chemical Theory and Computation · 2015 · https://doi.org/10.1021/acs.jctc.5b00726

• GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

  Bioinformatics · 2013 · https://doi.org/10.1093/bioinformatics/btt055

• Lennard-Jones Lattice Summation in Bilayer Simulations Has Critical Effects on Surface Tension and Lipid Properties

  Journal of Chemical Theory and Computation · 2013 · https://doi.org/10.1021/ct400140n

• Implementation of the CHARMM Force Field in GROMACS: Analysis of Protein Stability Effects from Correction Maps, Virtual Interaction Sites, and Water Models

  Journal of Chemical Theory and Computation · 2010 · 10.1021/ct900549r

• GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

  Journal of Chemical Theory and Computation · 2008 · https://doi.org/10.1021/ct700301q

• P-LINCS: A Parallel Linear Constraint Solver for Molecular Simulation

  Journal of Chemical Theory and Computation · 2007 · 10.1021/ct700200b

• GROMACS: Fast, flexible, and free

  Journal of Computational Chemistry · 2005 · https://doi.org/10.1002/jcc.20291

• Photoactivation of the Photoactive Yellow Protein: Why Photon Absorption Triggers a Trans-to-Cis Isomerization of the Chromophore in the Protein

  Journal of the American Chemical Society · 2004 · https://doi.org/10.1021/ja039557f

• GROMACS 3.0: a package for molecular simulation and trajectory analysis

  Journal of Molecular Modeling · 2001 · https://doi.org/10.1007/s008940100045

• Improving efficiency of large time-scale molecular dynamics simulations of hydrogen-rich systems

  Journal of Computational Chemistry · 1999 · 10.1002/(sici)1096-987x(199906)20:8<786::aid-jcc5>3.0.co;2-b

• LINCS: A linear constraint solver for molecular simulations

  Journal of Computational Chemistry · 1997 · https://doi.org/10.1002/(sici)1096-987x(199709)18:12<1463::aid-jcc4>3.0.co;2-h

Current projects

No projects listed.