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

Propagation of uncertainty in physicochemical data to force field predictions

by Ahmet Yildirim, Mohammad Mehdi Ghahremanpour, David van der Spoel
Published 2020-08-01

Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods

by David van der Spoel, Sergio Manzetti, Haiyang Zhang, Andreas Klamt
Published 2019-08-01

Rotational and Translational Diffusion of Proteins as a Function of Concentration

by Zahedeh Bashardanesh, Johan Elf, Haiyang Zhang, David van der Spoel
Published 2019-11-01

Binding Networks Identify Targetable Protein Pockets for Mechanism-Based Drug Design

by Mónika Bálint, Balázs Zoltán Zsidó, David van der Spoel, Csaba Hetényi
Published 2022-06-01

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