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Journal of Chemical Information and Modeling|December 10, 2019
Making Soup: Preparing and Validating Models of the Bacterial Cytoplasm for Molecular SimulationLeandro Oliveira Bortot, Zahedeh Bashardanesh, David van der SpoelThe Journal of Chemical Physics|October 15, 2018
Statistical efficiency of methods for computing free energy of hydrationAhmet Yildirim, Tsjerk A Wassenaar, David van der SpoelJournal of Chemical Theory and Computation|February 21, 2026
Beyond Partitioning: Using Force Field Science to Evaluate Electrostatics ModelsA Najla Hosseini, Kristian Kříž, David van der SpoelPhysical Chemistry Chemical Physics : PCCP|June 8, 2012
Organic molecules on the surface of water droplets--an energetic perspectiveJochen S Hub, Carl Caleman, David van der SpoelJournal of Molecular Modeling|January 27, 2011
Trajectory NG: portable, compressed, general molecular dynamics trajectoriesDaniel Spångberg, Daniel S D Larsson, David van der SpoelThe Journal of Physical Chemistry. A|October 27, 2018
Small Molecule Thermochemistry: A Tool for Empirical Force Field DevelopmentDavid van der Spoel, Mohammad Mehdi Ghahremanpour, Justin A LemkulJournal of Chemical Theory and Computation|March 13, 2024
Impact of Combination Rules, Level of Theory, and Potential Function on the Modeling of Gas- and Condensed-Phase Properties of Noble GasesKristian Kříž, Paul J van Maaren, David van der SpoelJournal of Chemical Theory and Computation|November 20, 2015
Order Parameters and Algorithmic Approaches for Detection and Demarcation of Interfaces in Hydrate-Fluid and Ice-Fluid SystemsBjørn Steen Sæthre, Alex C Hoffmann, David van der SpoelJournal of Chemical Theory and Computation|November 22, 2015
Quantification of Solvent Contribution to the Stability of Noncovalent ComplexesHaiyang Zhang, Tianwei Tan, Csaba Hetényi, et al.Journal of Chemical Theory and Computation|December 2, 2015
GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular SimulationBerk Hess, Carsten Kutzner, David van der Spoel, et al.Pageof 12