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Biophysical Journal|December 24, 2013
Local partition coefficients govern solute permeability of cholesterol-containing membranesFlorian Zocher, David van der Spoel, Peter Pohl, et al.International Journal of Molecular Sciences|July 9, 2022
Binding Networks Identify Targetable Protein Pockets for Mechanism-Based Drug DesignMónika Bálint, Balázs Zoltán Zsidó, David van der Spoel, et al.Chemical Research in Toxicology|March 21, 2014
Chemical properties, environmental fate, and degradation of seven classes of pollutantsSergio Manzetti, E Roos van der Spoel, David van der SpoelThe Journal of Chemical Physics|May 9, 2023
Can molecular dynamics be used to simulate biomolecular recognition?Malin Lüking, David van der Spoel, Johan Elf, et al.Journal of Computational Chemistry|May 13, 2015
Implementation of extended Lagrangian dynamics in GROMACS for polarizable simulations using the classical Drude oscillator modelJustin A Lemkul, Benoît Roux, David van der Spoel, et al.The Journal of Physical Chemistry. C, Nanomaterials and Interfaces|April 11, 2014
Cooperative Binding of Cyclodextrin Dimers to Isoflavone Analogues Elucidated by Free Energy CalculationsHaiyang Zhang, Tianwei Tan, Csaba Hetényi, et al.Journal of the American Chemical Society|February 6, 2014
CO2 and O2 distribution in Rubisco suggests the small subunit functions as a CO2 reservoirMichiel van Lun, Jochen S Hub, David van der Spoel, et al.Bioinformatics (Oxford, England)|February 16, 2015
Mobility-based prediction of hydration structures of protein surfacesNorbert Jeszenői, István Horváth, Mónika Bálint, et al.The Journal of Physical Chemistry. B|March 2, 2012
Insight into the structural deformations of beta-cyclodextrin caused by alcohol cosolvents and guest moleculesHaiyang Zhang, Chunling Ge, David van der Spoel, et al.Journal of Chemical Theory and Computation|March 1, 2017
Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic SolventsJin Zhang, Haiyang Zhang, Tao Wu, et al.Pageof 12