Microscopic origins of conductivity in molten salts unraveled by computer simulations

by Marie-Madeleine Walz, David van der Spoel
Published 2021-01-01

Virus capsid dissolution studied by microsecond molecular dynamics simulations.

by Daniel S D Larsson, Lars Liljas, David van der Spoel
Published 2012-01-01

Systematic exploration of multiple drug binding sites

by Mónika Bálint, Norbert Jeszenői, István Horváth, David van der Spoel, Csaba Hetényi
Published 2017-12-01

Ten simple rules on how to create open access and reproducible molecular simulations of biological systems.

by Arne Elofsson, Berk Hess, Erik Lindahl, Alexey Onufriev, David van der Spoel, Anders Wallqvist
Published 2019-01-01

Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches

by Vytautas Gapsys, Ahmet Yildirim, Matteo Aldeghi, Yuriy Khalak, David van der Spoel, Bert L. de Groot
Published 2021-05-01

Deconvoluting Protein (Un)folding Structural Ensembles Using X-Ray Scattering, Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulation.

by Alexandr Nasedkin, Moreno Marcellini, Tomasz L Religa, Stefan M Freund, Andreas Menzel, Alan R Fersht, Per Jemth, David van der Spoel, Jan Davidsson
Published 2015-01-01