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David van der Spoel

Uppsala UniversityORCID https://orcid.org/0000-0002-7659-8526

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Impact (2-yr)

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Top Publications

GROMACS: Fast, flexible, and free

Journal of Computational Chemistry200518,562 citationsFirst author

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

Journal of Chemical Theory and Computation200815,846 citations

GROMACS: A message-passing parallel molecular dynamics implementation

Computer Physics Communications199510,317 citations

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

Bioinformatics20137,468 citations

g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates

Journal of Chemical Theory and Computation20101,670 citations

Femtosecond diffractive imaging with a soft-X-ray free-electron laser

Nature Physics20061,006 citations

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

Journal of Chemical Theory and Computation2011746 citations

Efficient docking of peptides to proteins without prior knowledge of the binding site

Protein Science2002442 citationsCorresponding

David van der Spoel · Scinovex